Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-Hydroxy(3-phenoxyphenyl)acetonitrile
C1=CC=C(C=C1)OC2=CC=CC(=C2)[C@@H](C#N)O
InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H/t14-/m1/s1
GXUQMKBQDGPMKZ-CQSZACIVSA-N
CSID:8013157, http://www.chemspider.com/Chemical-Structure.8013157.html (accessed 15:53, May 11, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.17 (Adapted Stein & Brown method) Melting Pt (deg C): 131.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-008 (Modified Grain method) Subcooled liquid VP: 5.02E-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): 293.3 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3449.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.325E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3660 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7429 (weeks-months) Biowin4 (Primary Survey Model) : 3.6690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5343 Biowin6 (MITI Non-Linear Model): 0.4819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5393 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): 6.69E-005 Pa (5.02E-007 mm Hg) Log Koa (Koawin est ): 8.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0448 Octanol/air (Koa) model: 5.56E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.618 Mackay model : 0.782 Octanol/air (Koa) model: 0.00443 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0240 E-12 cm3/molecule-sec Half-Life = 0.593 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.5 Log Koc: 2.148 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 = 0.252 (BCF = 1.786) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.759E+004 hours (2816 days) Half-Life from Model Lake : 7.375E+005 hours (3.073E+004 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.193 14.2 1000 Water 23.7 900 1000 Soil 76 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.21e+003 hr
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