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3-Methyl-1-phenyl-1H-pyrazol-5-yl dimethylcarbamate
Cc1cc(n(n1)c2ccccc2)OC(=O)N(C)C
InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3
GEDIWDLJKRKBFT-UHFFFAOYSA-N
CSID:6623, http://www.chemspider.com/Chemical-Structure.6623.html (accessed 21:49, Apr 23, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.69 (Adapted Stein & Brown method) Melting Pt (deg C): 129.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-005 (Modified Grain method) MP (exp database): 50 deg C BP (exp database): 160-162 @ 0.2 mm Hg deg C Subcooled liquid VP: 8.67E-005 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): 533.5 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2000 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 947.24 mg/L Wat Sol (Exper. database match) = 2000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.091E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -11.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8931 Biowin2 (Non-Linear Model) : 0.9484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5576 (weeks-months) Biowin4 (Primary Survey Model) : 3.6238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0305 Biowin6 (MITI Non-Linear Model): 0.0444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0492 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): 0.0116 Pa (8.67E-005 mm Hg) Log Koa (Koawin est ): 13.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00026 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00929 Mackay model : 0.0203 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1898 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 880.7 Log Koc: 2.945 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.061E-005 L/mol-sec Kb Half-Life at pH 8: 717.616 years Kb Half-Life at pH 7: 7176.159 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.808 (BCF = 6.432) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.727E+009 hours (1.969E+008 days) Half-Life from Model Lake : 5.156E+010 hours (2.148E+009 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 1.89e-006 2.44 1000 Water 23.8 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.4e+003 hr
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