Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-Hydroxy(pentafluorophenyl)acetonitrile
Fc1c(c(F)c(F)c(F)c1F)[C@H](C#N)O
InChI=1S/C8H2F5NO/c9-4-3(2(15)1-14)5(10)7(12)8(13)6(4)11/h2,15H/t2-/m0/s1
XAUHAVPKLBOEQF-REOHCLBHSA-N
CSID:8712430, http://www.chemspider.com/Chemical-Structure.8712430.html (accessed 02:28, Jul 8, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.43 (Adapted Stein & Brown method) Melting Pt (deg C): 61.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0008 (Modified Grain method) Subcooled liquid VP: 0.00176 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): 2394 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1513e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.810E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -4.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.9429 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7490 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3583 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0019 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): 0.235 Pa (0.00176 mm Hg) Log Koa (Koawin est ): 5.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E-005 Octanol/air (Koa) model: 4.99E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000462 Mackay model : 0.00102 Octanol/air (Koa) model: 3.99E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9555 E-12 cm3/molecule-sec Half-Life = 5.470 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114.2 Log Koc: 2.058 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 = -0.560 (BCF = 0.2754) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 1.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 679.4 hours (28.31 days) Half-Life from Model Lake : 7537 hours (314.1 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.21 131 1000 Water 52.9 4.32e+003 1000 Soil 44.8 8.64e+003 1000 Sediment 0.116 3.89e+004 0 Persistence Time: 1.01e+003 hr
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