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ChemSpider ID: |
7
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Empirical Formula: |
C6H12O4
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Molecular Weight: |
148.1571
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Nominal Mass: |
148
Da
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Average Mass: |
148.1571
Da
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Monoisotopic Mass: |
148.073559
Da
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Systematic Name: |
4,5-dideoxy-3-C-methylpentonic acid
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SMILES: |
O=C(O)C(O)C(O)(C)CC
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InChI: |
InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
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InChIKey: |
PDGXJDXVGMHUIR-UHFFFAOYAA
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Std. InChI: |
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
Copy
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Std. InChIKey: |
PDGXJDXVGMHUIR-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4,5-Dideoxy-3-C-methylpentonic acid
pentonic acid, 4,5-dideoxy-3-C-methyl-
2,3-dihydroxy-3-methylpentanoate
2,3-dihydroxy-3-methylpentanoic acid
2,3-dihydroxy-3-methylvalerate
2,3-Dihydroxy-3-Methyl-Valeric acid
562-43-6
[RN]
alpha,beta-dihydroxy-beta-methylvaleric acid
valeric acid, 2,3-dihydroxy-3-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 290.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.99E-005 (Modified Grain method)
Subcooled liquid VP: 0.000135 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.574e+004
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.70E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.176E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -6.402 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.252
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7245
Biowin2 (Non-Linear Model) : 0.7196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1842 (weeks )
Biowin4 (Primary Survey Model) : 3.9956 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6808
Biowin6 (MITI Non-Linear Model): 0.7604
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5224
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.018 Pa (0.000135 mm Hg)
Log Koa (Koawin est ): 7.252
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000167
Octanol/air (Koa) model: 4.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00598
Mackay model : 0.0132
Octanol/air (Koa) model: 0.000351
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.3848 E-12 cm3/molecule-sec
Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.264 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 9.7E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.347E+004 hours (3061 days)
Half-Life from Model Lake : 8.016E+005 hours (3.34E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.189 10.5 1000
Water 37 360 1000
Soil 62.7 720 1000
Sediment 0.0722 3.24e+003 0
Persistence Time: 547 hr
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