Try beta.chemspider
1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(2-methylphenyl)urea
Cc1ccccc1NC(=O)Nc2c(n(n(c2=O)c3ccccc3)C)C
InChI=1S/C19H20N4O2/c1-13-9-7-8-12-16(13)20-19(25)21-17-14(2)22(3)23(18(17)24)15-10-5-4-6-11-15/h4-12H,1-3H3,(H2,20,21,25)
JRAONOMTGQLCJY-UHFFFAOYSA-N
CSID:814308, http://www.chemspider.com/Chemical-Structure.814308.html (accessed 08:45, May 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.21 (Adapted Stein & Brown method) Melting Pt (deg C): 231.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-011 (Modified Grain method) Subcooled liquid VP: 2.6E-009 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): 83.56 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1371.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.317E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -14.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7702 Biowin2 (Non-Linear Model) : 0.6475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4029 (weeks-months) Biowin4 (Primary Survey Model) : 3.2988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1724 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3355 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): 3.47E-007 Pa (2.6E-009 mm Hg) Log Koa (Koawin est ): 16.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65 Octanol/air (Koa) model: 6.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.1059 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.583 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.299E+004 Log Koc: 4.114 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 = 1.060 (BCF = 11.48) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.836E+012 hours (2.432E+011 days) Half-Life from Model Lake : 6.367E+013 hours (2.653E+012 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 8.4e-007 2.8 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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