Try beta.chemspider
1-{4-[1-(4-Chlorophenyl)-1H-pyrazol-5-yl]phenyl}-3,3-dimethyl-2-azetidinone
CC1(CN(C1=O)c2ccc(cc2)c3ccnn3c4ccc(cc4)Cl)C
InChI=1S/C20H18ClN3O/c1-20(2)13-23(19(20)25)16-7-3-14(4-8-16)18-11-12-22-24(18)17-9-5-15(21)6-10-17/h3-12H,13H2,1-2H3
KBUCOCBPFNXYRK-UHFFFAOYSA-N
CSID:1227600, http://www.chemspider.com/Chemical-Structure.1227600.html (accessed 00:57, Jul 6, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.23 (Adapted Stein & Brown method) Melting Pt (deg C): 220.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-011 (Modified Grain method) Subcooled liquid VP: 1E-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): 2.693 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.399E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4238 Biowin2 (Non-Linear Model) : 0.0459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9487 (months ) Biowin4 (Primary Survey Model) : 3.2268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0314 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7018 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 16.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 3.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6425 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.653 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.006E+004 Log Koc: 4.302 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 = 2.321 (BCF = 209.5) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.901E+010 hours (3.292E+009 days) Half-Life from Model Lake : 8.619E+011 hours (3.591E+010 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 8.43e-006 3.31 1000 Water 8.59 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.12 1.3e+004 0 Persistence Time: 2.91e+003 hr
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