Try beta.chemspider
3-(2-Chlorophenyl)-N-[4-(dimethylamino)benzyl]-N-isopropyl-5-methyl-1,2-oxazole-4-carboxamide
Cc1c(c(no1)c2ccccc2Cl)C(=O)N(Cc3ccc(cc3)N(C)C)C(C)C
InChI=1S/C23H26ClN3O2/c1-15(2)27(14-17-10-12-18(13-11-17)26(4)5)23(28)21-16(3)29-25-22(21)19-8-6-7-9-20(19)24/h6-13,15H,14H2,1-5H3
GBYANSMPBVXPSJ-UHFFFAOYSA-N
CSID:2075602, http://www.chemspider.com/Chemical-Structure.2075602.html (accessed 05:11, Jul 8, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.69 (Adapted Stein & Brown method) Melting Pt (deg C): 224.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-011 (Modified Grain method) Subcooled liquid VP: 6.11E-009 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): 0.2502 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.619E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4286 Biowin2 (Non-Linear Model) : 0.0217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6984 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4629 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8356 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): 8.15E-007 Pa (6.11E-009 mm Hg) Log Koa (Koawin est ): 16.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68 Octanol/air (Koa) model: 1.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.7836 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.036E+005 Log Koc: 5.482 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 = 2.919 (BCF = 829.7) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.427E+010 hours (3.095E+009 days) Half-Life from Model Lake : 8.102E+011 hours (3.376E+010 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 5.32e-006 1.12 1000 Water 3.35 4.32e+003 1000 Soil 88.5 8.64e+003 1000 Sediment 8.2 3.89e+004 0 Persistence Time: 8.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight