Try beta.chemspider
- 1 of 1 defined stereocentres
1-(2-Bromophenyl)-3-{(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}urea
Brc1ccccc1NC(=O)N[C@H]3CCN(c2ncc(cc2)C(F)(F)F)C3
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m0/s1
JYILLRHXRVTRSH-LBPRGKRZSA-N
CSID:8312978, http://www.chemspider.com/Chemical-Structure.8312978.html (accessed 13:53, Jun 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.12 (Adapted Stein & Brown method) Melting Pt (deg C): 204.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-010 (Modified Grain method) Subcooled liquid VP: 7.75E-008 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): 0.2312 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.406E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -13.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4474 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1327 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4938 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3351 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5863 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): 1.03E-005 Pa (7.75E-008 mm Hg) Log Koa (Koawin est ): 17.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.29 Octanol/air (Koa) model: 1.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.913 Mackay model : 0.959 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0977 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.201 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+005 Log Koc: 5.105 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 = 2.852 (BCF = 711.7) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.702E+011 hours (2.792E+010 days) Half-Life from Model Lake : 7.311E+012 hours (3.046E+011 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 4.65e-008 6.4 1000 Water 3.45 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.85 3.89e+004 0 Persistence Time: 8.72e+003 hr
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