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ChemSpider ID: |
9194629
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Empirical Formula: |
C6H12O6
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Molecular Weight: |
180.1559
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Nominal Mass: |
180
Da
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Average Mass: |
180.1559
Da
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Monoisotopic Mass: |
180.063388
Da
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Systematic Name: |
(3R,4R,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
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SMILES: |
C(C1C(C(C(C(O1)O)O)O)O)O
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InChI: |
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1
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InChIKey: |
WQZGKKKJIJFFOK-CGDLOXFJBQ
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Std. InChI: |
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1
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Std. InChIKey: |
WQZGKKKJIJFFOK-CGDLOXFJSA-N
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.89
Log Kow (Exper. database match) = -3.24
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 380.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method)
MP (exp database): < 25 deg C
VP (exp database): 8.02E-14 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+006 mg/L (30 deg C)
Exper. Ref: MULLIN,JW (1972)
Water Sol (Exper. database match) = 5e+005 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1200000.00
Exper. Ref: MULLIN,JW (1972)
Wat Sol (Exper. database match) = 500000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.72E-015 atm-m3/mole
Group Method: 1.62E-026 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.153E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.24 (exp database)
Log Kaw used: -12.401 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1081
Biowin2 (Non-Linear Model) : 0.9315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5922 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2253 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0950
Biowin6 (MITI Non-Linear Model): 0.8829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4659
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): 1.07E-011 Pa (8.02E-014 mm Hg)
Log Koa (Koawin est ): 9.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E+005
Octanol/air (Koa) model: 0.000356
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0277
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.3877 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
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: -3.24 (expkow database)
Volatilization from Water:
Henry LC: 9.72E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.085E+010 hours (3.369E+009 days)
Half-Life from Model Lake : 8.82E+011 hours (3.675E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 5.42e-007 2.46 1000
Water 34.5 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr
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