Try beta.chemspider
2,2-Dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanone
CC1COc2ccccc2N1C(=O)C(Cl)Cl
InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
PFJJMJDEVDLPNE-UHFFFAOYSA-N
CSID:56101, http://www.chemspider.com/Chemical-Structure.56101.html (accessed 04:51, Jul 6, 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) = 2.38 Log Kow (Exper. database match) = 2.70 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.44 (Adapted Stein & Brown method) Melting Pt (deg C): 117.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method) MP (exp database): 107.6 deg C VP (exp database): 4.43E-06 mm Hg at 20 deg C Subcooled liquid VP: 2.91E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 102.7 log Kow used: 2.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 750.18 mg/L Wat Sol (Exper. database match) = 20.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-010 atm-m3/mole Group Method: Incomplete Exper Database: 7.58E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.066E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (exp database) Log Kaw used: -5.509 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7430 Biowin2 (Non-Linear Model) : 0.6339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1656 (months ) Biowin4 (Primary Survey Model) : 3.5538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2771 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2908 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): 0.00388 Pa (2.91E-005 mm Hg) Log Koa (Koawin est ): 8.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000773 Octanol/air (Koa) model: 3.97E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0272 Mackay model : 0.0583 Octanol/air (Koa) model: 0.00317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.4733 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206 Log Koc: 2.314 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 = 1.379 (BCF = 23.93) log Kow used: 2.70 (expkow database) Volatilization from Water: Henry LC: 7.58E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.246E+004 hours (519.1 days) Half-Life from Model Lake : 1.361E+005 hours (5669 days) Removal In Wastewater Treatment: Total removal: 3.82 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.124 5.52 1000 Water 16.9 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 1.62e+003 hr
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