Try beta.chemspider
8,10-Diphenyl-10,10a,11,12,13,14-hexahydro-5H-naphtho[1',2':4,5]imidazo[2,1-j]quinolin-5-one
c1ccc(cc1)C2C=C(N3C4=CC(=O)c5ccccc5C4=NC36C2CCCC6)c7ccccc7
InChI=1S/C31H26N2O/c34-29-20-28-30(24-16-8-7-15-23(24)29)32-31-18-10-9-17-26(31)25(21-11-3-1-4-12-21)19-27(33(28)31)22-13-5-2-6-14-22/h1-8,11-16,19-20,25-26H,9-10,17-18H2
WCSNDIBBXOJAOR-UHFFFAOYSA-N
CSID:4359111, http://www.chemspider.com/Chemical-Structure.4359111.html (accessed 04:52, Jul 6, 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) = 9.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.89 (Adapted Stein & Brown method) Melting Pt (deg C): 250.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-013 (Modified Grain method) Subcooled liquid VP: 2.32E-010 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): 1.551e-005 log Kow used: 9.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4187e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.082E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.40 (KowWin est) Log Kaw used: -8.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4653 Biowin2 (Non-Linear Model) : 0.0293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7009 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6868 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2949 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5336 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): 3.09E-008 Pa (2.32E-010 mm Hg) Log Koa (Koawin est ): 17.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97 Octanol/air (Koa) model: 8.93E+004 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 = 98.4126 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.304 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.825000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.989 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 : 8.223E+007 Log Koc: 7.915 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 = 0.679 (BCF = 4.774) log Kow used: 9.40 (estimated) Volatilization from Water: Henry LC: 1.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.288E+006 hours (3.037E+005 days) Half-Life from Model Lake : 7.951E+007 hours (3.313E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00469 1.13 1000 Water 0.741 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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