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- Double-bond stereo
1-[(E)-(1-Naphthoylhydrazono)methyl]-2-naphthyl benzoate
O=C(c2c1ccccc1ccc2)N\N=C\c4c5c(ccc4OC(=O)c3ccccc3)cccc5
InChI=1S/C29H20N2O3/c32-28(25-16-8-13-20-9-4-6-14-23(20)25)31-30-19-26-24-15-7-5-10-21(24)17-18-27(26)34-29(33)22-11-2-1-3-12-22/h1-19H,(H,31,32)/b30-19+
PBFUQFUCNKXLGY-NDZAJKAJSA-N
CSID:7943027, http://www.chemspider.com/Chemical-Structure.7943027.html (accessed 08:02, Jul 6, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.61 (Adapted Stein & Brown method) Melting Pt (deg C): 292.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-015 (Modified Grain method) Subcooled liquid VP: 1.02E-012 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): 0.0006545 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.651E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -12.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8382 Biowin2 (Non-Linear Model) : 0.9293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3791 (weeks-months) Biowin4 (Primary Survey Model) : 3.4403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1283 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4585 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): 1.36E-010 Pa (1.02E-012 mm Hg) Log Koa (Koawin est ): 18.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+004 Octanol/air (Koa) model: 8.53E+005 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 = 60.6732 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.115 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 : 9.907E+006 Log Koc: 6.996 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.063 (BCF = 1.155e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 1.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.132E+011 hours (4.719E+009 days) Half-Life from Model Lake : 1.235E+012 hours (5.147E+010 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.0338 4.23 1000 Water 3.05 900 1000 Soil 40 1.8e+003 1000 Sediment 56.9 8.1e+003 0 Persistence Time: 3.06e+003 hr
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