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1-(3-Chloro-2-methylphenyl)-3-[1-methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea
Cc1c(cccc1Cl)NC(=O)Nc2cc(nn2C)C(C)(C)C
InChI=1S/C16H21ClN4O/c1-10-11(17)7-6-8-12(10)18-15(22)19-14-9-13(16(2,3)4)20-21(14)5/h6-9H,1-5H3,(H2,18,19,22)
ZHNSKANEAYHFKN-UHFFFAOYSA-N
CSID:2090165, http://www.chemspider.com/Chemical-Structure.2090165.html (accessed 02:33, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.34 (Adapted Stein & Brown method) Melting Pt (deg C): 189.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-009 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 0.9286 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17603 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 : 3.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.878E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -9.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2831 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9966 (months ) Biowin4 (Primary Survey Model) : 2.9976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0925 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9722 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): 6.07E-005 Pa (4.55E-007 mm Hg) Log Koa (Koawin est ): 14.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0495 Octanol/air (Koa) model: 83.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.641 Mackay model : 0.798 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.7738 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2357 Log Koc: 3.372 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 = 2.906 (BCF = 804.5) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 3.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.057E+008 hours (1.274E+007 days) Half-Life from Model Lake : 3.335E+009 hours (1.39E+008 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 5.06e-005 1.28 1000 Water 7.23 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 3.2e+003 hr
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