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N-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl]benzamide
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=S)NC(=O)c3ccccc3
InChI=1S/C19H18N4O2S/c1-13-16(18(25)23(22(13)2)15-11-7-4-8-12-15)20-19(26)21-17(24)14-9-5-3-6-10-14/h3-12H,1-2H3,(H2,20,21,24,26)
GHBDXIAKKZUHJS-UHFFFAOYSA-N
CSID:850854, http://www.chemspider.com/Chemical-Structure.850854.html (accessed 23:29, May 8, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.18 (Adapted Stein & Brown method) Melting Pt (deg C): 259.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-013 (Modified Grain method) Subcooled liquid VP: 6.87E-011 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): 60.26 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 842.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -11.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2496 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3250 (weeks-months) Biowin4 (Primary Survey Model) : 3.7397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0418 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9767 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): 9.16E-009 Pa (6.87E-011 mm Hg) Log Koa (Koawin est ): 13.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 328 Octanol/air (Koa) model: 7.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.9548 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.310 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1003 Log Koc: 3.001 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 = 1.024 (BCF = 10.57) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.427E+009 hours (3.511E+008 days) Half-Life from Model Lake : 9.193E+010 hours (3.83E+009 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0216 2.36 1000 Water 20.4 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.37e+003 hr
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