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N-[4-Chloro-2-(4-morpholinyl)phenyl]tetrahydro-2-furancarboxamide
c1cc(c(cc1Cl)N2CCOCC2)NC(=O)C3CCCO3
InChI=1S/C15H19ClN2O3/c16-11-3-4-12(17-15(19)14-2-1-7-21-14)13(10-11)18-5-8-20-9-6-18/h3-4,10,14H,1-2,5-9H2,(H,17,19)
ORTHDPVVSXVPCE-UHFFFAOYSA-N
CSID:2260898, http://www.chemspider.com/Chemical-Structure.2260898.html (accessed 04:56, Apr 26, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.52 (Adapted Stein & Brown method) Melting Pt (deg C): 194.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-009 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 187.3 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6958.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.148E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -12.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2727 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9794 (months ) Biowin4 (Primary Survey Model) : 3.1320 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0137 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8104 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): 3.39E-005 Pa (2.54E-007 mm Hg) Log Koa (Koawin est ): 14.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0886 Octanol/air (Koa) model: 167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.762 Mackay model : 0.876 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.6628 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.29 Log Koc: 1.702 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 = 0.881 (BCF = 7.603) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 4.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.555E+011 hours (1.065E+010 days) Half-Life from Model Lake : 2.787E+012 hours (1.161E+011 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 1.56e-007 1.76 1000 Water 22.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.94e+003 hr
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