Try beta.chemspider
1-(4-Chlorophenyl)-N-(1,3-dioxolan-2-ylmethoxy)-2,2,2-trifluoroethanimine
c1cc(ccc1C(=NOCC2OCCO2)C(F)(F)F)Cl
InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2
UKSLKNUCVPZQCQ-UHFFFAOYSA-N
CSID:82845, http://www.chemspider.com/Chemical-Structure.82845.html (accessed 02:14, May 17, 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) = 2.73 Log Kow (Exper. database match) = 2.90 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.60 (Adapted Stein & Brown method) Melting Pt (deg C): 85.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000523 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 94 @ 0.1 mm Hg deg C VP (exp database): 2.85E-04 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.96 log Kow used: 2.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 30 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6024 mg/L Wat Sol (Exper. database match) = 30.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-007 atm-m3/mole Group Method: Incomplete Exper Database: 3.87E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.926E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (exp database) Log Kaw used: -3.801 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7974 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7779 (months ) Biowin4 (Primary Survey Model) : 2.9417 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0137 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6370 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): 0.038 Pa (0.000285 mm Hg) Log Koa (Koawin est ): 6.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-005 Octanol/air (Koa) model: 1.23E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00284 Mackay model : 0.00628 Octanol/air (Koa) model: 9.86E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4117 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1342 Log Koc: 3.128 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (expkow database) Volatilization from Water: Henry LC: 3.87E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 268 hours (11.17 days) Half-Life from Model Lake : 3071 hours (128 days) Removal In Wastewater Treatment: Total removal: 5.13 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.80 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.434 15.6 1000 Water 16.8 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.333 1.3e+004 0 Persistence Time: 1.46e+003 hr
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