Try beta.chemspider
- Double-bond stereo
N-(2-Methoxyphenyl)-2-[(2Z)-2-(1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-2-oxoacetamide
Cc1ccc(cc1)NC(=O)CN2c3ccccc3/C(=N/NC(=O)C(=O)Nc4ccccc4OC)/C2=O
InChI=1S/C26H23N5O5/c1-16-11-13-17(14-12-16)27-22(32)15-31-20-9-5-3-7-18(20)23(26(31)35)29-30-25(34)24(33)28-19-8-4-6-10-21(19)36-2/h3-14H,15H2,1-2H3,(H,27,32)(H,28,33)(H,30,34)/b29-23-
XDTNOTZHOMJIHQ-FAJYDZGRSA-N
CSID:4707366, http://www.chemspider.com/Chemical-Structure.4707366.html (accessed 12:32, Jun 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 840.03 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-021 (Modified Grain method) Subcooled liquid VP: 2.6E-017 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): 28.41 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -20.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3334 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8307 (months ) Biowin4 (Primary Survey Model) : 3.7722 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0328 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2600 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): 3.47E-015 Pa (2.6E-017 mm Hg) Log Koa (Koawin est ): 22.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+008 Octanol/air (Koa) model: 1.05E+010 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 = 76.3537 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.681 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 : 1.955E+004 Log Koc: 4.291 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 = 0.647 (BCF = 4.439) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 3.22E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.006E+019 hours (1.669E+018 days) Half-Life from Model Lake : 4.371E+020 hours (1.821E+019 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.87e-005 3.36 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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