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3-[2-(2-Naphthyl)hydrazino]-4-(trifluoromethyl)-2H-1,5-benzodiazepin-2-one
c1ccc2cc(ccc2c1)NNc3c(nc4ccccc4nc3=O)C(F)(F)F
InChI=1S/C20H13F3N4O/c21-20(22,23)18-17(19(28)25-16-8-4-3-7-15(16)24-18)27-26-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,26H,(H,25,27,28)
TXZSMWXKCKNVNB-UHFFFAOYSA-N
CSID:2034910, http://www.chemspider.com/Chemical-Structure.2034910.html (accessed 13:24, Apr 28, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.14 (Adapted Stein & Brown method) Melting Pt (deg C): 221.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-011 (Modified Grain method) Subcooled liquid VP: 8.97E-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): 0.08161 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.377E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -10.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0451 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8413 (months ) Biowin4 (Primary Survey Model) : 3.0217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6639 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1260 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): 1.2E-006 Pa (8.97E-009 mm Hg) Log Koa (Koawin est ): 15.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51 Octanol/air (Koa) model: 769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 352.5336 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.845 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 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 : 2.6E+007 Log Koc: 7.415 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 = 3.523 (BCF = 3331) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.851E+008 hours (2.021E+007 days) Half-Life from Model Lake : 5.292E+009 hours (2.205E+008 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.001 0.71 1000 Water 4.26 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 35.1 1.3e+004 0 Persistence Time: 4.09e+003 hr
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