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11-Isobutyl-2-methyl-8-(2-pyrimidinylamino)-2,5,6,11,12,13-hexahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one
CC(C)Cn1c2ccc(cc2c3c1c4c(c5c3CNC5=O)-c6cn(nc6CC4)C)Nc7ncccn7
InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
AEULIVPVIDOLIN-UHFFFAOYSA-N
CSID:9926625, http://www.chemspider.com/Chemical-Structure.9926625.html (accessed 07:27, Apr 25, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.30 (Adapted Stein & Brown method) Melting Pt (deg C): 325.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-018 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 0.0008716 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.771E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -16.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6059 Biowin2 (Non-Linear Model) : 0.1377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8049 (months ) Biowin4 (Primary Survey Model) : 3.1187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8493 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3071 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): 1.72E-012 Pa (1.29E-014 mm Hg) Log Koa (Koawin est ): 22.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+006 Octanol/air (Koa) model: 1.15E+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 = 307.7357 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.025 Min 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 : 7.807E+005 Log Koc: 5.892 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 = 3.761 (BCF = 5772) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 3.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.974E+015 hours (1.656E+014 days) Half-Life from Model Lake : 4.335E+016 hours (1.806E+015 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000164 0.834 1000 Water 2.99 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 43 1.3e+004 0 Persistence Time: 4.82e+003 hr
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