Try beta.chemspider
4-(Bromoacetyl)-7-nitro-1,2-dihydro-3H-1,5-benzodiazepin-3-one
c1cc2c(cc1[N+](=O)[O-])N=C(C(=O)CN2)C(=O)CBr
InChI=1S/C11H8BrN3O4/c12-4-9(16)11-10(17)5-13-7-2-1-6(15(18)19)3-8(7)14-11/h1-3,13H,4-5H2
YERVHSBJGRESCV-UHFFFAOYSA-N
CSID:4225847, http://www.chemspider.com/Chemical-Structure.4225847.html (accessed 04:58, Jul 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) = -0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.55 (Adapted Stein & Brown method) Melting Pt (deg C): 189.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-009 (Modified Grain method) Subcooled liquid VP: 4.76E-007 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): 1.647e+004 log Kow used: -0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3498.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.347E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.79 (KowWin est) Log Kaw used: -11.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0210 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1580 (months ) Biowin4 (Primary Survey Model) : 3.1514 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1773 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4608 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): 6.35E-005 Pa (4.76E-007 mm Hg) Log Koa (Koawin est ): 11.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0473 Octanol/air (Koa) model: 0.0379 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.631 Mackay model : 0.791 Octanol/air (Koa) model: 0.752 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5592 E-12 cm3/molecule-sec Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.74 Log Koc: 1.393 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 = 0.500 (BCF = 3.162) log Kow used: -0.79 (estimated) Volatilization from Water: Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.114E+010 hours (1.714E+009 days) Half-Life from Model Lake : 4.488E+011 hours (1.87E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1e-006 20.4 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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