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- Double-bond stereo
N-{2-[(2E)-2-(1-Benzyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-2-oxoethyl}-2-chlorobenzamide
Clc1ccccc1C(=O)NCC(=O)N/N=C3\c2ccccc2N(C3=O)Cc4ccccc4
InChI=1S/C24H19ClN4O3/c25-19-12-6-4-10-17(19)23(31)26-14-21(30)27-28-22-18-11-5-7-13-20(18)29(24(22)32)15-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,26,31)(H,27,30)/b28-22+
UBCBSXMWSVKCHV-XAYXJRQQSA-N
CSID:7874041, http://www.chemspider.com/Chemical-Structure.7874041.html (accessed 11:04, May 13, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.24 (Adapted Stein & Brown method) Melting Pt (deg C): 318.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-017 (Modified Grain method) Subcooled liquid VP: 3.1E-014 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): 9.346 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.563E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -14.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9008 Biowin2 (Non-Linear Model) : 0.8616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9186 (months ) Biowin4 (Primary Survey Model) : 3.4534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2574 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7057 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): 4.13E-012 Pa (3.1E-014 mm Hg) Log Koa (Koawin est ): 17.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+005 Octanol/air (Koa) model: 5.09E+004 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 = 38.6926 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.317 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 : 1.095E+005 Log Koc: 5.039 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 = 1.304 (BCF = 20.12) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 4.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.639E+013 hours (1.1E+012 days) Half-Life from Model Lake : 2.879E+014 hours (1.2E+013 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.017 6.63 1000 Water 14 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 2.3e+003 hr
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