Try beta.chemspider
12-Chloro-3-mesityl-3,4,7,8,9,10-hexahydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-6-one
Cc1cc(c(c(c1)C)N2Cc3c4c(cc(c3OC2)Cl)c5c(c(=O)o4)CCCC5)C
InChI=1S/C24H24ClNO3/c1-13-8-14(2)21(15(3)9-13)26-11-19-22-18(10-20(25)23(19)28-12-26)16-6-4-5-7-17(16)24(27)29-22/h8-10H,4-7,11-12H2,1-3H3
JBZQTEKMWLBKGW-UHFFFAOYSA-N
CSID:2658284, http://www.chemspider.com/Chemical-Structure.2658284.html (accessed 14:15, Apr 23, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.50 (Adapted Stein & Brown method) Melting Pt (deg C): 233.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-011 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 0.001335 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.646E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -6.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6348 Biowin2 (Non-Linear Model) : 0.7327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6894 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9035 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1449 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3002 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): 2.69E-007 Pa (2.02E-009 mm Hg) Log Koa (Koawin est ): 13.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 21.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.5752 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 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 : 1.137E+005 Log Koc: 5.056 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 = 4.295 (BCF = 1.973e+004) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 6.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.785E+005 hours (7439 days) Half-Life from Model Lake : 1.948E+006 hours (8.116E+004 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00116 0.259 1000 Water 0.79 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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