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4-Chloro-3,5-dimethylphenyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)-3-phenylpropanoate
Cc1cc(cc(c1Cl)C)OC(=O)C(Cc2ccccc2)N3C(=O)C4C5C=CC(C4C3=O)C6C5C6
InChI=1S/C28H26ClNO4/c1-14-10-17(11-15(2)25(14)29)34-28(33)22(12-16-6-4-3-5-7-16)30-26(31)23-18-8-9-19(21-13-20(18)21)24(23)27(30)32/h3-11,18-24H,12-13H2,1-2H3
BGCCQMNSQFNALW-UHFFFAOYSA-N
CSID:2963872, http://www.chemspider.com/Chemical-Structure.2963872.html (accessed 19:13, May 8, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.08 (Adapted Stein & Brown method) Melting Pt (deg C): 278.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-015 (Modified Grain method) Subcooled liquid VP: 5.79E-012 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): 0.01272 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00031898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.471E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -8.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8048 Biowin2 (Non-Linear Model) : 0.8634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8784 (months ) Biowin4 (Primary Survey Model) : 3.0239 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2131 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9057 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): 7.72E-010 Pa (5.79E-012 mm Hg) Log Koa (Koawin est ): 14.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E+003 Octanol/air (Koa) model: 63.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.8336 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.445 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.817E+006 Log Koc: 6.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.673E-001 L/mol-sec Kb Half-Life at pH 8: 12.022 days Kb Half-Life at pH 7: 120.222 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.722 (BCF = 5267) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 5.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.471E+007 hours (1.029E+006 days) Half-Life from Model Lake : 2.695E+008 hours (1.123E+007 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0126 0.932 1000 Water 4.05 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 53.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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