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- Double-bond stereo
(4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-ethoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide
CCOc1ccccc1NC(=O)C2=Cc3ccccc3/C(=N/Nc4ccc(cc4)C(=O)N)/C2=O
InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,29H,2H2,1H3,(H2,27,32)(H,28,33)/b30-23-
PYUYQYBDJFMFTH-WMMMYUQOSA-N
CSID:4514376, http://www.chemspider.com/Chemical-Structure.4514376.html (accessed 02:26, Apr 26, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.88 (Adapted Stein & Brown method) Melting Pt (deg C): 320.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-017 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 1.881 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.097298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.402E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -19.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0902 Biowin2 (Non-Linear Model) : 0.9766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0058 (months ) Biowin4 (Primary Survey Model) : 3.6578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0809 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7858 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): 3.09E-012 Pa (2.32E-014 mm Hg) Log Koa (Koawin est ): 22.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+005 Octanol/air (Koa) model: 8.59E+009 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 = 115.3717 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 5.054E+004 Log Koc: 4.704 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 = 1.888 (BCF = 77.28) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 1.6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.801E+017 hours (3.25E+016 days) Half-Life from Model Lake : 8.51E+018 hours (3.546E+017 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 7.77e-007 1.9 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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