Try beta.chemspider
2-[(2-Cyanoethyl)(3,5-dimethylphenyl)amino]-2-oxoethyl 1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
Cc1cc(cc(c1)N(CCC#N)C(=O)COC(=O)c2c(nn(c2C)Cc3ccccc3Cl)C)C
InChI=1S/C26H27ClN4O3/c1-17-12-18(2)14-22(13-17)30(11-7-10-28)24(32)16-34-26(33)25-19(3)29-31(20(25)4)15-21-8-5-6-9-23(21)27/h5-6,8-9,12-14H,7,11,15-16H2,1-4H3
KBBPPJCDTPNDQJ-UHFFFAOYSA-N
CSID:1795141, http://www.chemspider.com/Chemical-Structure.1795141.html (accessed 22:32, Apr 28, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.71 (Adapted Stein & Brown method) Melting Pt (deg C): 271.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-014 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.02385 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.060E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -13.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2471 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6383 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0864 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1513 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0467 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): 2.08E-009 Pa (1.56E-011 mm Hg) Log Koa (Koawin est ): 19.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+003 Octanol/air (Koa) model: 2.45E+006 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 = 125.5691 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 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 : 3.4E+004 Log Koc: 4.532 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.219 (BCF = 1657) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.257E+012 hours (1.774E+011 days) Half-Life from Model Lake : 4.644E+013 hours (1.935E+012 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 4.56e-005 2.04 1000 Water 2.75 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 16.3 3.89e+004 0 Persistence Time: 9.69e+003 hr
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