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2-Cyano-3-oxo-N-phenyl-3-(1-phenyl-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-yl)propanamide
c1ccc(cc1)NC(=O)C(C#N)C(=O)c2c3c(n(n2)c4ccccc4)-c5ccccc5SC3
InChI=1S/C26H18N4O2S/c27-15-20(26(32)28-17-9-3-1-4-10-17)25(31)23-21-16-33-22-14-8-7-13-19(22)24(21)30(29-23)18-11-5-2-6-12-18/h1-14,20H,16H2,(H,28,32)
BGOWFIJRIJEOHH-UHFFFAOYSA-N
CSID:143873, http://www.chemspider.com/Chemical-Structure.143873.html (accessed 01:48, Apr 25, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.96 (Adapted Stein & Brown method) Melting Pt (deg C): 310.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-017 (Modified Grain method) Subcooled liquid VP: 9.6E-014 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): 0.001642 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -22.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3132 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0885 (months ) Biowin4 (Primary Survey Model) : 3.3255 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3034 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1965 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): 1.28E-011 Pa (9.6E-014 mm Hg) Log Koa (Koawin est ): 27.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E+005 Octanol/air (Koa) model: 1.97E+015 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 = 68.2769 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.880 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 : 4.983E+004 Log Koc: 4.697 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 = 2.589 (BCF = 388.3) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 6.97E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.783E+021 hours (7.429E+019 days) Half-Life from Model Lake : 1.945E+022 hours (8.104E+020 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 5.28e-011 3.76 1000 Water 4.64 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 30.2 1.3e+004 0 Persistence Time: 4.04e+003 hr
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