Try beta.chemspider
Ethyl 3-chloro-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate
CCOC(=O)c1c2n(cn1)-c3ccc(cc3-c4ncnn4C2)Cl
InChI=1S/C15H12ClN5O2/c1-2-23-15(22)13-12-6-21-14(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-13/h3-5,7-8H,2,6H2,1H3
PPAPIXRCRCPGPU-UHFFFAOYSA-N
CSID:14269713, http://www.chemspider.com/Chemical-Structure.14269713.html (accessed 00:17, Apr 27, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.84 (Adapted Stein & Brown method) Melting Pt (deg C): 216.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-010 (Modified Grain method) Subcooled liquid VP: 1.64E-008 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): 6.992 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 319.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.184E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -12.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5823 Biowin2 (Non-Linear Model) : 0.5964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4041 (weeks-months) Biowin4 (Primary Survey Model) : 3.4356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1163 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0676 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): 2.19E-006 Pa (1.64E-008 mm Hg) Log Koa (Koawin est ): 14.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37 Octanol/air (Koa) model: 61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6042 E-12 cm3/molecule-sec Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.899 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.983E+004 Log Koc: 4.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.066 (BCF = 11.65) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.537E+010 hours (2.307E+009 days) Half-Life from Model Lake : 6.041E+011 hours (2.517E+010 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 1.31e-005 13.8 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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