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2-(4-Chlorobenzoyl)-3-(2-methyl-2-propanyl)indeno[1,2-c]pyrazol-4(2H)-one
CC(C)(C)c1c2c(nn1C(=O)c3ccc(cc3)Cl)-c4ccccc4C2=O
InChI=1S/C21H17ClN2O2/c1-21(2,3)19-16-17(14-6-4-5-7-15(14)18(16)25)23-24(19)20(26)12-8-10-13(22)11-9-12/h4-11H,1-3H3
PLEFKKUUBOMSDU-UHFFFAOYSA-N
CSID:2875826, http://www.chemspider.com/Chemical-Structure.2875826.html (accessed 17:51, Apr 30, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.34 (Adapted Stein & Brown method) Melting Pt (deg C): 212.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-010 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 0.00168 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.743E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -8.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2143 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9517 (months ) Biowin4 (Primary Survey Model) : 2.9804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1147 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2945 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): 3.59E-006 Pa (2.69E-008 mm Hg) Log Koa (Koawin est ): 14.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.836 Octanol/air (Koa) model: 145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8401 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5543 Log Koc: 3.744 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 = 3.299 (BCF = 1990) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 7.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.414E+007 hours (5.891E+005 days) Half-Life from Model Lake : 1.542E+008 hours (6.426E+006 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.00768 6.29 1000 Water 1.91 1.44e+003 1000 Soil 45.3 2.88e+003 1000 Sediment 52.8 1.3e+004 0 Persistence Time: 5.4e+003 hr
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