2-[(2-Aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
c1ccc2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N
InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
VMANCBCSTYKPPA-UHFFFAOYSA-N
CSID:10130064, http://www.chemspider.com/Chemical-Structure.10130064.html (accessed 09:15, Mar 28, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.94 (Adapted Stein & Brown method) Melting Pt (deg C): 208.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-010 (Modified Grain method) Subcooled liquid VP: 4.39E-008 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): 0.04989 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.079E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2465 Biowin2 (Non-Linear Model) : 0.0103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0623 (months ) Biowin4 (Primary Survey Model) : 3.0181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4418 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4047 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): 5.85E-006 Pa (4.39E-008 mm Hg) Log Koa (Koawin est ): 16.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.513 Octanol/air (Koa) model: 6.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.2976 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.77E+004 Log Koc: 4.831 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 = 2.244 (BCF = 175.4) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 7.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.444E+010 hours (6.016E+008 days) Half-Life from Model Lake : 1.575E+011 hours (6.563E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 8.31e-006 1.27 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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