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3-Methyl-1-phenyl-N-[(2-phenylethyl)carbamothioyl]-1H-thieno[2,3-c]pyrazole-5-carboxamide
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)NC(=S)NCCc4ccccc4
InChI=1S/C22H20N4OS2/c1-15-18-14-19(29-21(18)26(25-15)17-10-6-3-7-11-17)20(27)24-22(28)23-13-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3,(H2,23,24,27,28)
QCYIERFYMSKNES-UHFFFAOYSA-N
CSID:1096577, http://www.chemspider.com/Chemical-Structure.1096577.html (accessed 23:07, Jul 1, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.82 (Adapted Stein & Brown method) Melting Pt (deg C): 282.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-015 (Modified Grain method) Subcooled liquid VP: 3.62E-012 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): 0.07564 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.738E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -15.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3332 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0557 (months ) Biowin4 (Primary Survey Model) : 3.5246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1602 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3806 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): 4.83E-010 Pa (3.62E-012 mm Hg) Log Koa (Koawin est ): 21.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22E+003 Octanol/air (Koa) model: 3.07E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4635 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.479E+004 Log Koc: 4.739 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 = 3.339 (BCF = 2182) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 3.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.45E+014 hours (1.438E+013 days) Half-Life from Model Lake : 3.764E+015 hours (1.568E+014 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 6.15e-006 2.66 1000 Water 5.12 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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