ChemSpider 2D Image | MFCD04121858 | C27H22N2O5

MFCD04121858

  • Molecular FormulaC27H22N2O5
  • Average mass454.474 Da
  • Monoisotopic mass454.152863 Da
  • ChemSpider ID7882471

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2-naphthyl 4-ethoxybenzoate [ACD/IUPAC Name]
1-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2-naphthyl-4-ethoxybenzoat [German] [ACD/IUPAC Name]
4-Éthoxybenzoate de 1-{(E)-[(2-hydroxybenzoyl)hydrazono]méthyl}-2-naphtyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, 2-[(1E)-[2-[(4-ethoxybenzoyl)oxy]-1-naphthalenyl]methylene]hydrazide [ACD/Index Name]
MFCD04121858
1-(2-(2-HYDROXYBENZOYL)CARBOHYDRAZONOYL)-2-NAPHTHYL 4-ETHOXYBENZOATE

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: 1.617
Molar Refractivity: 128.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12415.71
ACD/KOC (pH 5.5): 29628.96
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10227.85
ACD/KOC (pH 7.4): 24407.81
Polar Surface Area: 97 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 366.1±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-017  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  0.05071
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24867 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.441E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9531
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1184
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  7.8E-012 Pa (5.85E-014 mm Hg)
  Log Koa (Koawin est  ): 19.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+005 
       Octanol/air (Koa) model:  4E+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 =  95.5025 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.897E+006
      Log Koc:  6.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.278E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.745  days   
  Kb Half-Life at pH 7:       1.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.826 (BCF = 6699)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+012  hours   (4.562E+010 days)
    Half-Life from Model Lake : 1.194E+013  hours   (4.977E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0359          2.69         1000       
   Water     4.36            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  53.8            8.1e+003     0          
     Persistence Time: 2.56e+003 hr

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