Try beta.chemspider
3-Fluoropropyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CN1Cc2c(ncn2-c3ccc(cc3C1=O)F)C(=O)OCCCF
InChI=1S/C16H15F2N3O3/c1-20-8-13-14(16(23)24-6-2-5-17)19-9-21(13)12-4-3-10(18)7-11(12)15(20)22/h3-4,7,9H,2,5-6,8H2,1H3
IDGRIDPWFKLMGA-UHFFFAOYSA-N
CSID:116312, http://www.chemspider.com/Chemical-Structure.116312.html (accessed 22:45, Jun 15, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.28 (Adapted Stein & Brown method) Melting Pt (deg C): 211.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-010 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 33.36 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 237.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.457E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -13.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1623 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1372 (months ) Biowin4 (Primary Survey Model) : 3.8118 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3455 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0494 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): 4.29E-006 Pa (3.22E-008 mm Hg) Log Koa (Koawin est ): 15.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.699 Octanol/air (Koa) model: 664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2544 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.445 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1068 Log Koc: 3.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.544E-002 L/mol-sec Kb Half-Life at pH 8: 106.336 days Kb Half-Life at pH 7: 2.911 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.424 (BCF = 2.657) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 2.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.108E+012 hours (1.712E+011 days) Half-Life from Model Lake : 4.481E+013 hours (1.867E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 9.54e-008 6.89 1000 Water 35.5 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.47e+003 hr
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