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- Double-bond stereo
1-{(E)-[(4-Nitrobenzoyl)hydrazono]methyl}-2-naphthyl 3,4-dimethoxybenzoate
[O-][N+](=O)c1ccc(cc1)C(=O)N\N=C\c3c4c(ccc3OC(=O)c2cc(OC)c(OC)cc2)cccc4
InChI=1S/C27H21N3O7/c1-35-24-14-10-19(15-25(24)36-2)27(32)37-23-13-9-17-5-3-4-6-21(17)22(23)16-28-29-26(31)18-7-11-20(12-8-18)30(33)34/h3-16H,1-2H3,(H,29,31)/b28-16+
DWWPRZSGYCMMTN-LQKURTRISA-N
CSID:7904486, http://www.chemspider.com/Chemical-Structure.7904486.html (accessed 22:51, Jun 17, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.70 (Adapted Stein & Brown method) Melting Pt (deg C): 307.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-017 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.0446 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.435E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -16.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6427 Biowin2 (Non-Linear Model) : 0.8791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9498 (months ) Biowin4 (Primary Survey Model) : 3.4019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1293 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2167 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): 1.88E-011 Pa (1.41E-013 mm Hg) Log Koa (Koawin est ): 20.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+005 Octanol/air (Koa) model: 1.15E+008 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 = 57.9765 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 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 : 5.213E+005 Log Koc: 5.717 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.651E-001 L/mol-sec Kb Half-Life at pH 8: 10.485 days Kb Half-Life at pH 7: 104.853 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.743 (BCF = 553.7) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.497E+014 hours (3.54E+013 days) Half-Life from Model Lake : 9.269E+015 hours (3.862E+014 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.000102 4.43 1000 Water 7.74 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 3.08e+003 hr
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