Try beta.chemspider
11-Chloro-2-methyl-2,3-dihydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one
CN1CC2=C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
InChI=1S/C17H12ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8H,9H2,1H3
KXKUDCTZEMWVDQ-UHFFFAOYSA-N
CSID:8532747, http://www.chemspider.com/Chemical-Structure.8532747.html (accessed 03:30, May 22, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.12 (Adapted Stein & Brown method) Melting Pt (deg C): 183.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-008 (Modified Grain method) Subcooled liquid VP: 9.67E-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): 14.95 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.608E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -8.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8365 Biowin2 (Non-Linear Model) : 0.8662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2557 (weeks-months) Biowin4 (Primary Survey Model) : 3.6001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2209 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3703 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): 0.000129 Pa (9.67E-007 mm Hg) Log Koa (Koawin est ): 11.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0233 Octanol/air (Koa) model: 0.216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.457 Mackay model : 0.651 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.2836 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.440830 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.040 Hrs Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.257E+004 Log Koc: 4.099 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 = 1.940 (BCF = 87.02) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 7.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.349E+007 hours (5.62E+005 days) Half-Life from Model Lake : 1.471E+008 hours (6.131E+006 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.00114 0.66 1000 Water 12 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.735 8.1e+003 0 Persistence Time: 1.78e+003 hr
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