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3-(4-Chlorophenyl)-1-methyl-1-[2-(2-pyridinyl)ethyl]urea
CN(CCc1ccccn1)C(=O)Nc2ccc(cc2)Cl
InChI=1S/C15H16ClN3O/c1-19(11-9-13-4-2-3-10-17-13)15(20)18-14-7-5-12(16)6-8-14/h2-8,10H,9,11H2,1H3,(H,18,20)
MHIOAEPGOGUZPB-UHFFFAOYSA-N
CSID:1755091, http://www.chemspider.com/Chemical-Structure.1755091.html (accessed 17:10, May 21, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.36 (Adapted Stein & Brown method) Melting Pt (deg C): 182.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 713.9 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.35 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 : 1.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.292E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -11.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3273 Biowin2 (Non-Linear Model) : 0.0150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0632 (months ) Biowin4 (Primary Survey Model) : 3.1771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1174 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1361 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 14.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 65.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7909 E-12 cm3/molecule-sec Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.173 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6394 Log Koc: 3.806 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 = 1.640 (BCF = 43.62) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.868E+009 hours (4.112E+008 days) Half-Life from Model Lake : 1.076E+011 hours (4.485E+009 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 1.03e-006 12.3 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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