Try beta.chemspider
- Double-bond stereo
(4E)-4-{4-[(3,4-Dichlorobenzyl)oxy]-3-ethoxybenzylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CCOc1cc(ccc1OCc2ccc(c(c2)Cl)Cl)/C=C/3\C(=NN(C3=O)c4ccccc4)C
InChI=1S/C26H22Cl2N2O3/c1-3-32-25-15-18(10-12-24(25)33-16-19-9-11-22(27)23(28)14-19)13-21-17(2)29-30(26(21)31)20-7-5-4-6-8-20/h4-15H,3,16H2,1-2H3/b21-13+
DPKFJJFHJOHDOY-FYJGNVAPSA-N
CSID:4723195, http://www.chemspider.com/Chemical-Structure.4723195.html (accessed 14:07, Apr 26, 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) = 7.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.24 (Adapted Stein & Brown method) Melting Pt (deg C): 263.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-013 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 0.0002335 log Kow used: 7.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5865e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.794E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.74 (KowWin est) Log Kaw used: -10.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5454 Biowin2 (Non-Linear Model) : 0.1733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6279 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9817 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2260 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6580 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): 5.64E-009 Pa (4.23E-011 mm Hg) Log Koa (Koawin est ): 18.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 532 Octanol/air (Koa) model: 6.37E+005 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 = 73.3527 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.750 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.712E+006 Log Koc: 6.233 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 = 3.803 (BCF = 6352) log Kow used: 7.74 (estimated) Volatilization from Water: Henry LC: 5.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.48E+009 hours (1.033E+008 days) Half-Life from Model Lake : 2.705E+010 hours (1.127E+009 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0066 2.76 1000 Water 0.692 4.32e+003 1000 Soil 45.4 8.64e+003 1000 Sediment 53.9 3.89e+004 0 Persistence Time: 1.22e+004 hr
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