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1-(3-Chloro-2-methylphenyl)-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]urea
Cc1c(cccc1Cl)NC(=O)NCCc2c(nn(c2C)C)C
InChI=1S/C16H21ClN4O/c1-10-14(17)6-5-7-15(10)19-16(22)18-9-8-13-11(2)20-21(4)12(13)3/h5-7H,8-9H2,1-4H3,(H2,18,19,22)
LWNMVXRAWRBNRL-UHFFFAOYSA-N
CSID:13157139, http://www.chemspider.com/Chemical-Structure.13157139.html (accessed 02:53, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.93 (Adapted Stein & Brown method) Melting Pt (deg C): 195.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-009 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 2.087 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3324 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 : 6.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.686E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -10.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6311 Biowin2 (Non-Linear Model) : 0.2220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9842 (months ) Biowin4 (Primary Survey Model) : 2.9454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0930 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1432 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): 3.12E-005 Pa (2.34E-007 mm Hg) Log Koa (Koawin est ): 14.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0962 Octanol/air (Koa) model: 162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.1888 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2308 Log Koc: 3.363 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 = 2.588 (BCF = 387.6) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 6.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+009 hours (6.333E+007 days) Half-Life from Model Lake : 1.658E+010 hours (6.908E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 1.85e-005 3.2 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
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