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1-(4-Chlorophenyl)-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropyl]urea
Cc1cc(n(n1)CC(C)CNC(=O)Nc2ccc(cc2)Cl)C
InChI=1S/C16H21ClN4O/c1-11(10-21-13(3)8-12(2)20-21)9-18-16(22)19-15-6-4-14(17)5-7-15/h4-8,11H,9-10H2,1-3H3,(H2,18,19,22)
JAGDAFRUVBMKSS-UHFFFAOYSA-N
CSID:12546354, http://www.chemspider.com/Chemical-Structure.12546354.html (accessed 02:03, Jul 4, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.94 (Adapted Stein & Brown method) Melting Pt (deg C): 192.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-009 (Modified Grain method) Subcooled liquid VP: 3.5E-007 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): 3.008 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2929 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 : 9.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.687E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -10.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5217 Biowin2 (Non-Linear Model) : 0.0825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1339 (months ) Biowin4 (Primary Survey Model) : 3.0825 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0636 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9803 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): 4.67E-005 Pa (3.5E-007 mm Hg) Log Koa (Koawin est ): 14.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0643 Octanol/air (Koa) model: 72.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.699 Mackay model : 0.837 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2333 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2420 Log Koc: 3.384 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 = 2.445 (BCF = 278.8) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 9.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+009 hours (4.378E+007 days) Half-Life from Model Lake : 1.146E+010 hours (4.776E+008 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 1.96e-005 1.22 1000 Water 8.39 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.94e+003 hr
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