12-Chloro-3-(2-chlorobenzyl)-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one
c1ccc(c(c1)CN2Cc3c4c(cc(c3OC2)Cl)c5c(c(=O)o4)CCCC5)Cl
InChI=1S/C22H19Cl2NO3/c23-18-8-4-1-5-13(18)10-25-11-17-20-16(9-19(24)21(17)27-12-25)14-6-2-3-7-15(14)22(26)28-20/h1,4-5,8-9H,2-3,6-7,10-12H2
BORZHTLOADNAEX-UHFFFAOYSA-N
CSID:1532962, http://www.chemspider.com/Chemical-Structure.1532962.html (accessed 04:01, Apr 20, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.00 (Adapted Stein & Brown method) Melting Pt (deg C): 231.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-011 (Modified Grain method) Subcooled liquid VP: 2.63E-009 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): 0.1126 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.735E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2853 Biowin2 (Non-Linear Model) : 0.0558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6933 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0316 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7853 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): 3.51E-007 Pa (2.63E-009 mm Hg) Log Koa (Koawin est ): 14.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56 Octanol/air (Koa) model: 84.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.6890 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.449E+005 Log Koc: 5.538 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 = 4.116 (BCF = 1.305e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.481E+006 hours (3.95E+005 days) Half-Life from Model Lake : 1.034E+008 hours (4.31E+006 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.00124 0.254 1000 Water 1.25 4.32e+003 1000 Soil 44.5 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 9.54e+003 hr
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