Try beta.chemspider
- 1 of 1 defined stereocentres
(1S)-1-(2-Chlorophenyl)-2,2-dimethyl-1,3-propanediol
CC(C)(CO)C(c1ccccc1Cl)O
InChI=1S/C11H15ClO2/c1-11(2,7-13)10(14)8-5-3-4-6-9(8)12/h3-6,10,13-14H,7H2,1-2H3/t10-/m1/s1
QRVPERDYBIBNET-SNVBAGLBSA-N
CSID:9173592, http://www.chemspider.com/Chemical-Structure.9173592.html (accessed 00:54, May 7, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.73 (Adapted Stein & Brown method) Melting Pt (deg C): 90.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-006 (Modified Grain method) Subcooled liquid VP: 1.22E-005 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): 301.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3862.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -6.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5964 Biowin2 (Non-Linear Model) : 0.1761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6259 (weeks-months) Biowin4 (Primary Survey Model) : 3.4781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5428 Biowin6 (MITI Non-Linear Model): 0.4322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1167 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 8.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 9.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.00718 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6377 E-12 cm3/molecule-sec Half-Life = 0.731 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.769 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.82 Log Koc: 1.034 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 = 0.530 (BCF = 3.387) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 1.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.688E+004 hours (1953 days) Half-Life from Model Lake : 5.115E+005 hours (2.131E+004 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.132 17.5 1000 Water 18 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.132 8.1e+003 0 Persistence Time: 1.43e+003 hr
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