Try beta.chemspider
5-(4-Chlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
Cc1c(cnn1c2ccccc2)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)Cl)CCCN(C)C)O
InChI=1S/C26H27ClN4O3/c1-17-21(16-28-31(17)20-8-5-4-6-9-20)24(32)22-23(18-10-12-19(27)13-11-18)30(26(34)25(22)33)15-7-14-29(2)3/h4-6,8-13,16,23,33H,7,14-15H2,1-3H3
UUFVOIONVWYPEX-UHFFFAOYSA-N
CSID:12280672, http://www.chemspider.com/Chemical-Structure.12280672.html (accessed 21:26, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.41 (Adapted Stein & Brown method) Melting Pt (deg C): 289.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-018 (Modified Grain method) Subcooled liquid VP: 1.22E-015 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): 6.681 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.321E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -20.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.0912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7097 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9524 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1230 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6240 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): 1.63E-013 Pa (1.22E-015 mm Hg) Log Koa (Koawin est ): 22.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+007 Octanol/air (Koa) model: 9.2E+009 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 = 142.8176 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.899 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 : 1.322E+004 Log Koc: 4.121 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 = 0.412 (BCF = 2.58) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.798E+018 hours (2.416E+017 days) Half-Life from Model Lake : 6.325E+019 hours (2.635E+018 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 9.65e-007 1.67 1000 Water 11.8 4.32e+003 1000 Soil 88.1 8.64e+003 1000 Sediment 0.113 3.89e+004 0 Persistence Time: 4.82e+003 hr
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