Try beta.chemspider
3-(3,4-Dichlorophenyl)-N-(2-methyl-2-propanyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CC(C)(C)NC(=O)C1CC(=NO1)c2ccc(c(c2)Cl)Cl
InChI=1S/C14H16Cl2N2O2/c1-14(2,3)17-13(19)12-7-11(18-20-12)8-4-5-9(15)10(16)6-8/h4-6,12H,7H2,1-3H3,(H,17,19)
CBMDYRMUJDFFTC-UHFFFAOYSA-N
CSID:2410003, http://www.chemspider.com/Chemical-Structure.2410003.html (accessed 06:22, May 10, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.76 (Adapted Stein & Brown method) Melting Pt (deg C): 184.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-008 (Modified Grain method) Subcooled liquid VP: 8.82E-007 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): 14.31 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.536E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -8.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2589 Biowin2 (Non-Linear Model) : 0.0107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8231 (months ) Biowin4 (Primary Survey Model) : 3.1143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0391 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4761 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): 0.000118 Pa (8.82E-007 mm Hg) Log Koa (Koawin est ): 11.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0255 Octanol/air (Koa) model: 0.0632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.48 Mackay model : 0.671 Octanol/air (Koa) model: 0.835 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9578 E-12 cm3/molecule-sec Half-Life = 1.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.089E+004 Log Koc: 4.612 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 = 1.865 (BCF = 73.22) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 2.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.12E+006 hours (2.134E+005 days) Half-Life from Model Lake : 5.586E+007 hours (2.327E+006 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.00221 25.8 1000 Water 9.58 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.538 1.3e+004 0 Persistence Time: 2.78e+003 hr
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