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1,1,1-Propanetriol
OC(O)(O)CC CopyCopied
InChI=1S/C3H8O3/c1-2-3(4,5)6/h4-6H,2H2,1H3 CopyCopied
LBUSGXDHOHEPQQ-UHFFFAOYSA-N CopyCopied
Date of deprecation: 16:47, Jul 4, 2014 Reason for deprecation: Deprecate record: this "ortho alcohol" looks very unlikely - should lose H2O to form an acid all of the supporting datasources look like they are based on names which have probably been incorrectly converted to give this structure.
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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
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.81 (Adapted Stein & Brown method) Melting Pt (deg C): 14.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.108 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.68e+005 log Kow used: -0.68 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.797E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.68 (KowWin est) Log Kaw used: -6.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5198 Biowin2 (Non-Linear Model) : 0.4944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7835 (weeks ) Biowin4 (Primary Survey Model) : 3.5614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5556 Biowin6 (MITI Non-Linear Model): 0.6715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4483 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): 12.7 Pa (0.0953 mm Hg) Log Koa (Koawin est ): 5.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E-007 Octanol/air (Koa) model: 1.98E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.53E-006 Mackay model : 1.89E-005 Octanol/air (Koa) model: 1.58E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1365 E-12 cm3/molecule-sec Half-Life = 2.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.37E-005 (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: -0.68 (estimated) Volatilization from Water: Henry LC: 6.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.849E+004 hours (3687 days) Half-Life from Model Lake : 9.654E+005 hours (4.022E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.146 62.1 1000 Water 39.1 360 1000 Soil 60.6 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 568 hr
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