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- Double-bond stereo
1-{(Z)-[(4-Methylphenyl)imino]methyl}-17-phenyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
Cc1ccc(cc1)/N=C\C23c4ccccc4C(c5c2cccc5)C6C3C(=O)N(C6=O)c7ccccc7
InChI=1S/C32H24N2O2/c1-20-15-17-21(18-16-20)33-19-32-25-13-7-5-11-23(25)27(24-12-6-8-14-26(24)32)28-29(32)31(36)34(30(28)35)22-9-3-2-4-10-22/h2-19,27-29H,1H3/b33-19-
RUDBLANWCFWVDJ-APTWKGOFSA-N
CSID:12988811, http://www.chemspider.com/Chemical-Structure.12988811.html (accessed 03:38, Jul 5, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.09 (Adapted Stein & Brown method) Melting Pt (deg C): 300.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-016 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 0.3612 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8594e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.984E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -9.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5780 Biowin2 (Non-Linear Model) : 0.0821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8239 (months ) Biowin4 (Primary Survey Model) : 2.8861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4686 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4424 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): 4.64E-011 Pa (3.48E-013 mm Hg) Log Koa (Koawin est ): 13.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+004 Octanol/air (Koa) model: 15.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1217 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.667 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.863E+007 Log Koc: 7.587 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 = 2.454 (BCF = 284.3) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 4.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.597E+008 hours (1.082E+007 days) Half-Life from Model Lake : 2.833E+009 hours (1.18E+008 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.103 5.34 1000 Water 11.9 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 4.55 1.3e+004 0 Persistence Time: 1.91e+003 hr
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