ChemSpider 2D Image | 4-{(Z)-[(3,4,5-Trimethoxybenzoyl)hydrazono]methyl}phenyl 1-naphthoate | C28H24N2O6

4-{(Z)-[(3,4,5-Trimethoxybenzoyl)hydrazono]methyl}phenyl 1-naphthoate

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID4561079
  • Double-bond stereo - Double-bond stereo


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Naphthalenecarboxylic acid, 4-[(Z)-[2-(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl ester [ACD/Index Name]
1-Naphtoate de 4-{(Z)-[(3,4,5-triméthoxybenzoyl)hydrazono]méthyl}phényle [French] [ACD/IUPAC Name]
4-{(Z)-[(3,4,5-Trimethoxybenzoyl)hydrazono]methyl}phenyl 1-naphthoate [ACD/IUPAC Name]
4-{(Z)-[(3,4,5-Trimethoxybenzoyl)hydrazono]methyl}phenyl-1-naphthoat [German] [ACD/IUPAC Name]
(Z)-4-((2-(3,4,5-trimethoxybenzoyl)hydrazono)methyl)phenyl 1-naphthoate
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
[4-[(Z)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
4-(2-(3,4,5-TRIMETHOXYBENZOYL)CARBOHYDRAZONOYL)PHENYL 1-NAPHTHOATE
4-[(Z)-{2-[(3,4,5-trimethoxyphenyl)carbonyl]hydrazinylidene}methyl]phenyl naphthalene-1-carboxylate
4-[2-(3,4,5-trimethoxybenzoyl)carbohydrazonoyl]phenyl 1-naphthoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40315352 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.593
    Molar Refractivity: 134.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2199.06
    ACD/KOC (pH 5.5): 8589.53
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2198.80
    ACD/KOC (pH 7.4): 8588.52
    Polar Surface Area: 95 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 396.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  4.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  670.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  292.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
        Subcooled liquid VP: 1.01E-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):  0.1241
           log Kow used: 4.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0071112 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.30E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.548E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.52  (KowWin est)
      Log Kaw used:  -15.027  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.547
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0868
       Biowin2 (Non-Linear Model)     :   0.9990
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0943  (months      )
       Biowin4 (Primary Survey Model) :   3.6090  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2985
       Biowin6 (MITI Non-Linear Model):   0.0405
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0958
     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):  1.35E-010 Pa (1.01E-012 mm Hg)
      Log Koa (Koawin est  ): 19.547
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.23E+004 
           Octanol/air (Koa) model:  8.65E+006 
       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 = 119.4859 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.074 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    :  1.415E+006
          Log Koc:  6.151 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.650E-001  L/mol-sec
      Kb Half-Life at pH 8:      30.275  days   
      Kb Half-Life at pH 7:     302.749  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.780 (BCF = 603.2)
           log Kow used: 4.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.603E+013  hours   (2.335E+012 days)
        Half-Life from Model Lake : 6.113E+014  hours   (2.547E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              57.08  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    56.55  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       0.000191        2.15         1000       
       Water     7.65            1.44e+003    1000       
       Soil      84.4            2.88e+003    1000       
       Sediment  7.91            1.3e+004     0          
         Persistence Time: 3.1e+003 hr
    
    
    
    
                        

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