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N-[3-Chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-4-morpholinecarboxamide
C1COCCN1C(=O)NC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)O)Cl
InChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)
SYRBFAPNWNPMEH-UHFFFAOYSA-N
CSID:5290450, http://www.chemspider.com/Chemical-Structure.5290450.html (accessed 03:29, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.31 (Adapted Stein & Brown method) Melting Pt (deg C): 226.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-012 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 38.77 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Phenols Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.630E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -15.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1006 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9287 (months ) Biowin4 (Primary Survey Model) : 3.0712 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0265 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0196 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): 6.93E-008 Pa (5.2E-010 mm Hg) Log Koa (Koawin est ): 18.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.3 Octanol/air (Koa) model: 7.57E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7222 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1453 Log Koc: 3.162 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 = 1.227 (BCF = 16.87) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 8.31E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+014 hours (5.747E+012 days) Half-Life from Model Lake : 1.505E+015 hours (6.269E+013 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 1.08e-007 3.07 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.279 1.3e+004 0 Persistence Time: 2.69e+003 hr
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