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3,4'-Dimethyl-4-biphenylyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)benzoate
Cc1ccc(cc1)c2ccc(c(c2)C)OC(=O)c3cccc(c3)N4C(=O)C5C6C=CC(C5C4=O)C7C6C7
InChI=1S/C32H27NO4/c1-17-6-8-19(9-7-17)20-10-13-27(18(2)14-20)37-32(36)21-4-3-5-22(15-21)33-30(34)28-23-11-12-24(26-16-25(23)26)29(28)31(33)35/h3-15,23-26,28-29H,16H2,1-2H3
PDXRVMBIJVEXJQ-UHFFFAOYSA-N
CSID:3019360, http://www.chemspider.com/Chemical-Structure.3019360.html (accessed 12:51, Jun 10, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.40 (Adapted Stein & Brown method) Melting Pt (deg C): 308.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-017 (Modified Grain method) Subcooled liquid VP: 1.2E-013 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): 0.008782 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2061e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.824E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -9.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7980 Biowin2 (Non-Linear Model) : 0.7842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1078 (months ) Biowin4 (Primary Survey Model) : 3.2333 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1205 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8157 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): 1.6E-011 Pa (1.2E-013 mm Hg) Log Koa (Koawin est ): 15.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+005 Octanol/air (Koa) model: 255 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 = 76.6867 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.674 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 : 2.715E+006 Log Koc: 6.434 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.775E+000 L/mol-sec Kb Half-Life at pH 8: 4.519 days Kb Half-Life at pH 7: 45.194 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.788 (BCF = 6144) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.148E+007 hours (3.395E+006 days) Half-Life from Model Lake : 8.888E+008 hours (3.703E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.975 1000 Water 3.64 1.44e+003 1000 Soil 40.6 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 3.53e+003 hr
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