7-Chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl pivalate
CC(C)(C)C(=O)OC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Cl
InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)
FTJLKTBLZOULCL-UHFFFAOYSA-N
CSID:61972, http://www.chemspider.com/Chemical-Structure.61972.html (accessed 16:26, Apr 19, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.89 (Adapted Stein & Brown method) Melting Pt (deg C): 221.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-011 (Modified Grain method) Subcooled liquid VP: 9.11E-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): 0.1623 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.174E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -7.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7881 Biowin2 (Non-Linear Model) : 0.9392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1024 (months ) Biowin4 (Primary Survey Model) : 3.4979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2213 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5876 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): 1.21E-006 Pa (9.11E-009 mm Hg) Log Koa (Koawin est ): 12.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47 Octanol/air (Koa) model: 0.931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1384 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.440 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.755E+004 Log Koc: 4.677 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.391E-003 L/mol-sec Kb Half-Life at pH 8: 5.001 years Kb Half-Life at pH 7: 50.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.317 (BCF = 2074) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 1.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+006 hours (4.39E+004 days) Half-Life from Model Lake : 1.15E+007 hours (4.79E+005 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.0413 2.79 1000 Water 6.93 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 33.9 1.3e+004 0 Persistence Time: 2.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight