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2-Cyclohexyl-4-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-7,8,9,10-tetrahydro-1,3,6a,10a-tetraazacyclopenta[ef]heptalen-6(5H)-one
CC1=NC2=C(N1C3=CC=C(C=C3)C4=NC5=C6N(CCCCN6N=C5C7CCCCC7)C(=O)C4)C=CN=C2
InChI=1S/C29H31N7O/c1-19-31-24-18-30-14-13-25(24)36(19)22-11-9-20(10-12-22)23-17-26(37)34-15-5-6-16-35-29(34)28(32-23)27(33-35)21-7-3-2-4-8-21/h9-14,18,21H,2-8,15-17H2,1H3
PZANFRUOHLYJQN-UHFFFAOYSA-N
CSID:8204235, http://www.chemspider.com/Chemical-Structure.8204235.html (accessed 08:46, Jun 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.74 (Adapted Stein & Brown method) Melting Pt (deg C): 326.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-018 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.003717 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.601E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -18.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8320 Biowin2 (Non-Linear Model) : 0.4613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9044 (months ) Biowin4 (Primary Survey Model) : 3.2039 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3432 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0531 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): 1.48E-012 Pa (1.11E-014 mm Hg) Log Koa (Koawin est ): 24.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+006 Octanol/air (Koa) model: 1.26E+012 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 = 153.7282 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.835 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 : 4.386E+006 Log Koc: 6.642 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 = 4.102 (BCF = 1.264e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 8.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.569E+017 hours (6.538E+015 days) Half-Life from Model Lake : 1.712E+018 hours (7.132E+016 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 4.38e-006 1.67 1000 Water 1.92 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 5.57e+003 hr
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