Try beta.chemspider
3-(3,4-Dichlorophenyl)-N-[3-(4-morpholinyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
c1cc(c(cc1C2=NOC(C2)C(=O)NCCCN3CCOCC3)Cl)Cl
InChI=1S/C17H21Cl2N3O3/c18-13-3-2-12(10-14(13)19)15-11-16(25-21-15)17(23)20-4-1-5-22-6-8-24-9-7-22/h2-3,10,16H,1,4-9,11H2,(H,20,23)
UGPHFHLBMRWALC-UHFFFAOYSA-N
CSID:2234865, http://www.chemspider.com/Chemical-Structure.2234865.html (accessed 08:08, Jun 5, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.99 (Adapted Stein & Brown method) Melting Pt (deg C): 223.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-011 (Modified Grain method) Subcooled liquid VP: 7.16E-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): 114.6 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 249.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.391E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -13.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1437 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6147 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8674 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0975 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6374 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): 9.55E-007 Pa (7.16E-009 mm Hg) Log Koa (Koawin est ): 15.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14 Octanol/air (Koa) model: 679 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.0822 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.172E+004 Log Koc: 4.501 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 = 0.663 (BCF = 4.602) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 5.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.213E+012 hours (9.22E+010 days) Half-Life from Model Lake : 2.414E+013 hours (1.006E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 5.24e-007 1.54 1000 Water 29.9 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 0.0951 3.89e+004 0 Persistence Time: 2.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight