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N-(4-{[2-(2-Chlorobenzoyl)hydrazino]carbonyl}phenyl)benzamide
c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)NNC(=O)c3ccccc3Cl
InChI=1S/C21H16ClN3O3/c22-18-9-5-4-8-17(18)21(28)25-24-20(27)15-10-12-16(13-11-15)23-19(26)14-6-2-1-3-7-14/h1-13H,(H,23,26)(H,24,27)(H,25,28)
NUAVFEXEOALMDH-UHFFFAOYSA-N
CSID:1652873, http://www.chemspider.com/Chemical-Structure.1652873.html (accessed 11:47, May 9, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.01 (Adapted Stein & Brown method) Melting Pt (deg C): 304.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-016 (Modified Grain method) Subcooled liquid VP: 2.01E-013 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): 12.72 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.070E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -16.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7159 Biowin2 (Non-Linear Model) : 0.4728 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0901 (months ) Biowin4 (Primary Survey Model) : 3.3245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5929 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1565 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): 2.68E-011 Pa (2.01E-013 mm Hg) Log Koa (Koawin est ): 19.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+005 Octanol/air (Koa) model: 2.57E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3466 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.433E+004 Log Koc: 4.647 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 = 1.482 (BCF = 30.33) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 1.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.354E+014 hours (3.064E+013 days) Half-Life from Model Lake : 8.022E+015 hours (3.343E+014 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 8.6e-005 10.1 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 2.6e+003 hr
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