Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-Chloro-3-methoxy-2-propanol
ClC[C@@H](O)COC
InChI=1S/C4H9ClO2/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3/t4-/m1/s1
FOLYKNXDLNPWGC-SCSAIBSYSA-N
CSID:5367588, http://www.chemspider.com/Chemical-Structure.5367588.html (accessed 18:02, May 21, 2024)
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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 175.97 (Adapted Stein & Brown method) Melting Pt (deg C): -25.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.306 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.958e+005 log Kow used: -0.24 (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 : 1.96E-008 atm-m3/mole Group Method: 3.88E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.012E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -6.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3882 Biowin2 (Non-Linear Model) : 0.0510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9020 (weeks ) Biowin4 (Primary Survey Model) : 3.6871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5538 Biowin6 (MITI Non-Linear Model): 0.4915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5035 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): 36.4 Pa (0.273 mm Hg) Log Koa (Koawin est ): 5.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-008 Octanol/air (Koa) model: 1.76E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.98E-006 Mackay model : 6.59E-006 Octanol/air (Koa) model: 1.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4206 E-12 cm3/molecule-sec Half-Life = 0.937 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.79E-006 (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: -0.24 (estimated) Volatilization from Water: Henry LC: 3.88E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.684E+006 hours (7.017E+004 days) Half-Life from Model Lake : 1.837E+007 hours (7.655E+005 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 0.00908 22.5 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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