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5-(2-Fluorophenyl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)[N+](=O)[O-]
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
PPTYJKAXVCCBDU-UHFFFAOYSA-N
CSID:3263, http://www.chemspider.com/Chemical-Structure.3263.html (accessed 15:25, May 21, 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) = 1.91 Log Kow (Exper. database match) = 2.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.63 (Adapted Stein & Brown method) Melting Pt (deg C): 197.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-009 (Modified Grain method) MP (exp database): 166-167 deg C Subcooled liquid VP: 1.69E-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): 72.77 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.376E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -9.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3065 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8761 (months ) Biowin4 (Primary Survey Model) : 3.5062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1858 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8135 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): 2.25E-005 Pa (1.69E-007 mm Hg) Log Koa (Koawin est ): 11.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.133 Octanol/air (Koa) model: 0.0305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.828 Mackay model : 0.914 Octanol/air (Koa) model: 0.709 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0498 E-12 cm3/molecule-sec Half-Life = 1.768 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.321E+004 Log Koc: 4.121 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 2.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.585E+007 hours (1.911E+006 days) Half-Life from Model Lake : 5.002E+008 hours (2.084E+007 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.000621 42.4 1000 Water 21.9 1.44e+003 1000 Soil 78 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.95e+003 hr
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