Try beta.chemspider
N-Cyclohexyl-1,4-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide
COc1ccc(cc1)c2cn3c(c(c4c3n2CCCC4)c5ccc(cc5)OC)C(=O)NC6CCCCC6
InChI=1S/C31H35N3O3/c1-36-24-15-11-21(12-16-24)27-20-34-29(30(35)32-23-8-4-3-5-9-23)28(22-13-17-25(37-2)18-14-22)26-10-6-7-19-33(27)31(26)34/h11-18,20,23H,3-10,19H2,1-2H3,(H,32,35)
BBMUDDJTDLAMNW-UHFFFAOYSA-N
CSID:1521493, http://www.chemspider.com/Chemical-Structure.1521493.html (accessed 18:48, 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) = 7.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.86 (Adapted Stein & Brown method) Melting Pt (deg C): 316.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-017 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 2.552e-005 log Kow used: 7.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.439E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (KowWin est) Log Kaw used: -15.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9846 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9290 (months ) Biowin4 (Primary Survey Model) : 3.4894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0135 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4344 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): 5.41E-012 Pa (4.06E-014 mm Hg) Log Koa (Koawin est ): 22.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E+005 Octanol/air (Koa) model: 1.68E+010 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 = 120.9046 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 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 : 8.642E+005 Log Koc: 5.937 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 = 4.208 (BCF = 1.615e+004) log Kow used: 7.44 (estimated) Volatilization from Water: Henry LC: 9.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+014 hours (5.531E+012 days) Half-Life from Model Lake : 1.448E+015 hours (6.033E+013 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00113 2.12 1000 Water 1.22 1.44e+003 1000 Soil 41.8 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 6.09e+003 hr
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