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1-(4-Fluorobenzyl)-3-(4-isopropylphenyl)urea
CC(C)c1ccc(cc1)NC(=O)NCc2ccc(cc2)F
InChI=1S/C17H19FN2O/c1-12(2)14-5-9-16(10-6-14)20-17(21)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21)
QINLSDONNRUKDU-UHFFFAOYSA-N
CSID:12919730, http://www.chemspider.com/Chemical-Structure.12919730.html (accessed 15:06, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.23 (Adapted Stein & Brown method) Melting Pt (deg C): 160.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-007 (Modified Grain method) Subcooled liquid VP: 3.53E-006 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): 1.968 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2668 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 : 8.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.776E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -8.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1441 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0846 (months ) Biowin4 (Primary Survey Model) : 3.3795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1213 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1752 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): 0.000471 Pa (3.53E-006 mm Hg) Log Koa (Koawin est ): 13.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00637 Octanol/air (Koa) model: 2.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.187 Mackay model : 0.338 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.4130 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.090 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.378E+004 Log Koc: 4.139 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 = 2.793 (BCF = 621.1) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 8.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.223E+007 hours (5.096E+005 days) Half-Life from Model Lake : 1.334E+008 hours (5.56E+006 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.000454 4.18 1000 Water 7.6 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.24 1.3e+004 0 Persistence Time: 3.11e+003 hr
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