N-[3-(4-Chloro-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CC(CNC(=O)c1cc2c(s1)CCCC2)Cn3cc(cn3)Cl
InChI=1S/C16H20ClN3OS/c1-11(9-20-10-13(17)8-19-20)7-18-16(21)15-6-12-4-2-3-5-14(12)22-15/h6,8,10-11H,2-5,7,9H2,1H3,(H,18,21)
RTHJSUCAGKYEDG-UHFFFAOYSA-N
CSID:12555227, http://www.chemspider.com/Chemical-Structure.12555227.html (accessed 09:46, Apr 18, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.27 (Adapted Stein & Brown method) Melting Pt (deg C): 208.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-010 (Modified Grain method) Subcooled liquid VP: 4.56E-008 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): 0.5761 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.982E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -9.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7238 Biowin2 (Non-Linear Model) : 0.5102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0420 (months ) Biowin4 (Primary Survey Model) : 3.2633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1589 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0974 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): 6.08E-006 Pa (4.56E-008 mm Hg) Log Koa (Koawin est ): 14.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.493 Octanol/air (Koa) model: 83.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0702 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9505 Log Koc: 3.978 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 = 3.001 (BCF = 1002) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 4.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.324E+008 hours (9.685E+006 days) Half-Life from Model Lake : 2.536E+009 hours (1.057E+008 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.000526 4.5 1000 Water 6.85 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.29e+003 hr
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