1-Butyl-5-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methyl-1H-pyrazole-4-carboxamide
O=C(c1c(Cl)n(nc1C)CCCC)NC/2=N/CCS\2
InChI=1S/C12H17ClN4OS/c1-3-4-6-17-10(13)9(8(2)16-17)11(18)15-12-14-5-7-19-12/h3-7H2,1-2H3,(H,14,15,18)
GRPWZMJACMCYRF-UHFFFAOYSA-N
CSID:7458398, http://www.chemspider.com/Chemical-Structure.7458398.html (accessed 10:46, Mar 19, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.01 (Adapted Stein & Brown method) Melting Pt (deg C): 194.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-009 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 7.068 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.430E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7952 Biowin2 (Non-Linear Model) : 0.8622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4971 (weeks-months) Biowin4 (Primary Survey Model) : 3.6544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1796 Biowin6 (MITI Non-Linear Model): 0.0322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0652 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): 3.49E-005 Pa (2.62E-007 mm Hg) Log Koa (Koawin est ): 15.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0859 Octanol/air (Koa) model: 879 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.756 Mackay model : 0.873 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6841 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1545 Log Koc: 3.189 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 = 2.217 (BCF = 164.8) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 4.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.412E+010 hours (1.005E+009 days) Half-Life from Model Lake : 2.631E+011 hours (1.096E+010 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.66e-006 4.78 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.61 8.1e+003 0 Persistence Time: 1.87e+003 hr
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