Try beta.chemspider
- 2 of 2 defined stereocentres
(3S,4S)-3-Chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2-pyrrolidinone
c1cc(cc(c1)N2C[C@H]([C@@H](C2=O)Cl)CCl)C(F)(F)F
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10+/m1/s1
OQZCSNDVOWYALR-XCBNKYQSSA-N
CSID:709972, http://www.chemspider.com/Chemical-Structure.709972.html (accessed 05:22, Jun 13, 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) = 3.45 Log Kow (Exper. database match) = 3.36 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.03 (Adapted Stein & Brown method) Melting Pt (deg C): 134.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method) MP (exp database): 55.6-79.7 deg C BP (exp database): 212.5 @ 10 mm Hg deg C VP (exp database): 3.30E-06 mm Hg at 25 deg C Subcooled liquid VP: 6.62E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.08 log Kow used: 3.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 35.1 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.35 mg/L Wat Sol (Exper. database match) = 35.10 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-007 atm-m3/mole Group Method: Incomplete Exper Database: 3.86E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.784E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (exp database) Log Kaw used: -5.802 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0659 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5959 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1272 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0914 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1580 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): 0.000883 Pa (6.62E-006 mm Hg) Log Koa (Koawin est ): 9.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0034 Octanol/air (Koa) model: 0.000356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.214 Octanol/air (Koa) model: 0.0277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4696 E-12 cm3/molecule-sec Half-Life = 1.432 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.183 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4095 Log Koc: 3.612 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 = 1.887 (BCF = 77.13) log Kow used: 3.36 (expkow database) Volatilization from Water: Henry LC: 3.86E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.68E+004 hours (1117 days) Half-Life from Model Lake : 2.925E+005 hours (1.219E+004 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0561 34.4 1000 Water 5.78 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.426 3.89e+004 0 Persistence Time: 6.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight