Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Methoxy-2-phenylethanol
CO[C@H](CO)c1ccccc1
InChI=1S/C9H12O2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-/m1/s1
JDTUPLBMGDDPJS-SECBINFHSA-N
CSID:558471, http://www.chemspider.com/Chemical-Structure.558471.html (accessed 18:12, May 16, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.84 (Adapted Stein & Brown method) Melting Pt (deg C): 22.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00308 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.742e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2098e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.074E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -6.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6145 Biowin2 (Non-Linear Model) : 0.5830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0362 (weeks ) Biowin4 (Primary Survey Model) : 3.7528 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5031 Biowin6 (MITI Non-Linear Model): 0.5844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4321 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): 0.4 Pa (0.003 mm Hg) Log Koa (Koawin est ): 7.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-006 Octanol/air (Koa) model: 9.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000271 Mackay model : 0.0006 Octanol/air (Koa) model: 0.000763 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1722 E-12 cm3/molecule-sec Half-Life = 0.442 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000435 (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: 0.73 (estimated) Volatilization from Water: Henry LC: 3.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.137E+005 hours (8904 days) Half-Life from Model Lake : 2.331E+006 hours (9.714E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.073 10.6 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 575 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight