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Hexose
C(C(C(C(C(C=O)O)O)O)O)O
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
GZCGUPFRVQAUEE-UHFFFAOYSA-N
Date of deprecation: 15:43, Aug 11, 2022 Reason for deprecation: Deprecate record: no defined stereocentres
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.43 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): 375.67 (Adapted Stein & Brown method) Melting Pt (deg C): 127.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) MP (exp database): 132 dec deg C Subcooled liquid VP: 1.91E-007 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): 1e+006 log Kow used: -3.24 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.83e+005 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 7.13e+005 mg/L (17 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) = 683000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 713000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.840E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.24 (exp database) Log Kaw used: -8.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7401 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6232 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4317 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2400 Biowin6 (MITI Non-Linear Model): 0.9941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9851 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): 2.55E-005 Pa (1.91E-007 mm Hg) Log Koa (Koawin est ): 5.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.118 Octanol/air (Koa) model: 5.87E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.81 Mackay model : 0.904 Octanol/air (Koa) model: 4.7E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.8614 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.857 (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: 5.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.336E+007 hours (5.569E+005 days) Half-Life from Model Lake : 1.458E+008 hours (6.075E+006 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 0.013 3.02 1000 Water 34.7 208 1000 Soil 65.3 416 1000 Sediment 0.06 1.87e+003 0 Persistence Time: 382 hr
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