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N-Cyclohexyl-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide
Cc1ccc(cc1)c2c3c4n(c2C(=O)NC5CCCCC5)cc(n4CCCC3)c6ccc(cc6)OC
InChI=1S/C31H35N3O2/c1-21-11-13-23(14-12-21)28-26-10-6-7-19-33-27(22-15-17-25(36-2)18-16-22)20-34(31(26)33)29(28)30(35)32-24-8-4-3-5-9-24/h11-18,20,24H,3-10,19H2,1-2H3,(H,32,35)
MRVKRSITODRGEX-UHFFFAOYSA-N
CSID:2907658, http://www.chemspider.com/Chemical-Structure.2907658.html (accessed 13:13, Apr 27, 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) = 7.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.81 (Adapted Stein & Brown method) Melting Pt (deg C): 311.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-017 (Modified Grain method) Subcooled liquid VP: 8.57E-014 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): 1.291e-005 log Kow used: 7.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.592E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.91 (KowWin est) Log Kaw used: -14.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9150 Biowin2 (Non-Linear Model) : 0.8437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9476 (months ) Biowin4 (Primary Survey Model) : 3.3669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0931 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9047 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): 1.14E-011 Pa (8.57E-014 mm Hg) Log Koa (Koawin est ): 22.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E+005 Octanol/air (Koa) model: 2.65E+009 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 = 109.0010 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 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 : 1.966E+006 Log Koc: 6.294 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 = 3.569 (BCF = 3708) log Kow used: 7.91 (estimated) Volatilization from Water: Henry LC: 1.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.983E+012 hours (2.91E+011 days) Half-Life from Model Lake : 7.618E+013 hours (3.174E+012 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00683 2.36 1000 Water 1.24 1.44e+003 1000 Soil 38.6 2.88e+003 1000 Sediment 60.2 1.3e+004 0 Persistence Time: 5.68e+003 hr
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