Try beta.chemspider
1-(4-Benzyl-1-piperazinyl)-1-oxo-2-propanyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
Cc1c(c(no1)c2c(cccc2Cl)F)C(=O)OC(C)C(=O)N3CCN(CC3)Cc4ccccc4
InChI=1S/C25H25ClFN3O4/c1-16-21(23(28-34-16)22-19(26)9-6-10-20(22)27)25(32)33-17(2)24(31)30-13-11-29(12-14-30)15-18-7-4-3-5-8-18/h3-10,17H,11-15H2,1-2H3
PWJUQJZEUFVEKX-UHFFFAOYSA-N
CSID:4149689, http://www.chemspider.com/Chemical-Structure.4149689.html (accessed 08:51, Apr 24, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.16 (Adapted Stein & Brown method) Melting Pt (deg C): 250.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-013 (Modified Grain method) Subcooled liquid VP: 2.15E-010 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): 0.2784 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.718E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -15.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1144 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2901 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0775 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2443 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6869 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 19.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 1.75E+007 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 = 138.6415 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 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 : 3.748E+006 Log Koc: 6.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.456 (BCF = 285.8) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 4.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.988E+014 hours (1.245E+013 days) Half-Life from Model Lake : 3.259E+015 hours (1.358E+014 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 5.04e-008 1.85 1000 Water 3.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.21 3.89e+004 0 Persistence Time: 8.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight