Try beta.chemspider
2-Methyl-2-propanyl 5-methyl-6-oxo-8-(1-piperidinyl)-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N4CCCCC4)C
InChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)19-18-13-24(4)20(27)16-12-15(25-10-6-5-7-11-25)8-9-17(16)26(18)14-23-19/h8-9,12,14H,5-7,10-11,13H2,1-4H3
OYXXATFJACEJGE-UHFFFAOYSA-N
CSID:9009868, http://www.chemspider.com/Chemical-Structure.9009868.html (accessed 17:23, Apr 23, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.97 (Adapted Stein & Brown method) Melting Pt (deg C): 227.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-011 (Modified Grain method) Subcooled liquid VP: 4.22E-009 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): 4.178 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.534E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5539 Biowin2 (Non-Linear Model) : 0.5506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9421 (months ) Biowin4 (Primary Survey Model) : 3.2686 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1428 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2542 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): 5.63E-007 Pa (4.22E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.9034 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.938 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.147E+004 Log Koc: 4.059 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.456E-004 L/mol-sec Kb Half-Life at pH 8: 29.457 years Kb Half-Life at pH 7: 294.572 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.903 (BCF = 79.95) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.53E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.299E+008 hours (1.375E+007 days) Half-Life from Model Lake : 3.599E+009 hours (1.5E+008 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00487 1.74 1000 Water 9.95 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.633 1.3e+004 0 Persistence Time: 2.61e+003 hr
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