Try beta.chemspider
4-{10-[Bis(4-methylphenyl)methylene]-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl}phenyl acetate
Cc1ccc(cc1)C(=C2C3C=CC2C4C3C(=O)N(C4=O)c5ccc(cc5)OC(=O)C)c6ccc(cc6)C
InChI=1S/C32H27NO4/c1-18-4-8-21(9-5-18)27(22-10-6-19(2)7-11-22)28-25-16-17-26(28)30-29(25)31(35)33(32(30)36)23-12-14-24(15-13-23)37-20(3)34/h4-17,25-26,29-30H,1-3H3
NFRWFUDOYNPGBS-UHFFFAOYSA-N
CSID:2202943, http://www.chemspider.com/Chemical-Structure.2202943.html (accessed 14:34, May 15, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.16 (Adapted Stein & Brown method) Melting Pt (deg C): 302.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-016 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 0.05576 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.484E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -9.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.780 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) : -0.1565 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9496 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): 3.61E-011 Pa (2.71E-013 mm Hg) Log Koa (Koawin est ): 14.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E+004 Octanol/air (Koa) model: 148 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 = 197.3213 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1084.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.521 Min 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 : 2.484E+006 Log Koc: 6.395 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.760E+000 L/mol-sec Kb Half-Life at pH 8: 2.907 days Kb Half-Life at pH 7: 29.066 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.065 (BCF = 1161) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 3.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.113E+008 hours (1.714E+007 days) Half-Life from Model Lake : 4.486E+009 hours (1.869E+008 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.000578 0.0249 1000 Water 9.74 1.44e+003 1000 Soil 66.9 2.88e+003 1000 Sediment 23.3 1.3e+004 0 Persistence Time: 2.07e+003 hr
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