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1-(2,4-Dimethoxyphenyl)-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea
CCn1c(c(c(n1)C)NC(=O)Nc2ccc(cc2OC)OC)C
InChI=1S/C16H22N4O3/c1-6-20-11(3)15(10(2)19-20)18-16(21)17-13-8-7-12(22-4)9-14(13)23-5/h7-9H,6H2,1-5H3,(H2,17,18,21)
YPFSXVXEEFJNFB-UHFFFAOYSA-N
CSID:839905, http://www.chemspider.com/Chemical-Structure.839905.html (accessed 20:25, Apr 30, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.34 (Adapted Stein & Brown method) Melting Pt (deg C): 197.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-009 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 13.75 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91674 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 : 9.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.921E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -12.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9691 Biowin2 (Non-Linear Model) : 0.9843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2297 (months ) Biowin4 (Primary Survey Model) : 3.4056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3136 Biowin6 (MITI Non-Linear Model): 0.0719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0504 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): 2.29E-005 Pa (1.72E-007 mm Hg) Log Koa (Koawin est ): 15.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.131 Octanol/air (Koa) model: 1.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.825 Mackay model : 0.913 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0325 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 330.1 Log Koc: 2.519 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 = 1.863 (BCF = 72.96) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 9.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.137E+011 hours (4.737E+009 days) Half-Life from Model Lake : 1.24E+012 hours (5.167E+010 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 3.49e-007 1.26 1000 Water 9.56 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.536 1.3e+004 0 Persistence Time: 2.79e+003 hr
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