1,8-Dimethyl-5-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6,8-dihydropyrazolo[3,4-b][1,4]diazepin-7(1H)-one
CC1=NC2=C(N1C3=CC=C(C=C3)C4=NC5=C(N(C(=O)C4)C)N(N=C5C6=CC=CC=C6)C)C=CN=C2
InChI=1S/C27H23N7O/c1-17-29-22-16-28-14-13-23(22)34(17)20-11-9-18(10-12-20)21-15-24(35)32(2)27-26(30-21)25(31-33(27)3)19-7-5-4-6-8-19/h4-14,16H,15H2,1-3H3
MBDBQURRJPBIBY-UHFFFAOYSA-N
CSID:8497521, http://www.chemspider.com/Chemical-Structure.8497521.html (accessed 10:25, Apr 18, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.59 (Adapted Stein & Brown method) Melting Pt (deg C): 323.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-018 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 0.2609 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6596 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 : 4.08E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.615E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -19.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9207 Biowin2 (Non-Linear Model) : 0.8209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0722 (months ) Biowin4 (Primary Survey Model) : 3.3237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3737 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3097 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): 2.17E-012 Pa (1.63E-014 mm Hg) Log Koa (Koawin est ): 24.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+006 Octanol/air (Koa) model: 3.01E+011 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 = 139.1238 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.923 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 : 1.058E+006 Log Koc: 6.024 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 = 2.621 (BCF = 418.2) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 4.08E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.083E+018 hours (1.285E+017 days) Half-Life from Model Lake : 3.363E+019 hours (1.401E+018 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 2.67e-007 1.85 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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