N-[2-(3-Chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
c1cc(cc(c1)Cl)CCNC(=O)c2ccc3c(c2)OCCO3
InChI=1S/C17H16ClNO3/c18-14-3-1-2-12(10-14)6-7-19-17(20)13-4-5-15-16(11-13)22-9-8-21-15/h1-5,10-11H,6-9H2,(H,19,20)
MHNZDFNJMPVKMN-UHFFFAOYSA-N
CSID:12921076, http://www.chemspider.com/Chemical-Structure.12921076.html (accessed 08:10, Mar 29, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.47 (Adapted Stein & Brown method) Melting Pt (deg C): 203.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) Subcooled liquid VP: 9.04E-008 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): 3.062 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.625E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -10.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9425 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0450 (months ) Biowin4 (Primary Survey Model) : 3.5151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3807 Biowin6 (MITI Non-Linear Model): 0.1522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7819 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): 1.21E-005 Pa (9.04E-008 mm Hg) Log Koa (Koawin est ): 14.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.249 Octanol/air (Koa) model: 127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7395 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.806 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5167 Log Koc: 3.713 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 = 2.455 (BCF = 284.8) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 5.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.751E+009 hours (7.296E+007 days) Half-Life from Model Lake : 1.91E+010 hours (7.96E+008 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 3.89e-005 5.61 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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