ChemSpider 2D Image | N-{4-[(1E)-N-(2-Hydroxybenzoyl)ethanehydrazonoyl]phenyl}-3,4-dimethoxybenzamide | C24H23N3O5

N-{4-[(1E)-N-(2-Hydroxybenzoyl)ethanehydrazonoyl]phenyl}-3,4-dimethoxybenzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID7891783
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 2-hydroxy-, 2-[(1E)-1-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-{4-[(1E)-N-(2-Hydroxybenzoyl)ethanehydrazonoyl]phenyl}-3,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-{4-[(1E)-N-(2-Hydroxybenzoyl)ethanehydrazonoyl]phenyl}-3,4-dimethoxybenzamide [ACD/IUPAC Name]
N-{4-[(1E)-N-(2-Hydroxybenzoyl)ethanehydrazonoyl]phényl}-3,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
294874-26-3 [RN]
IFCXABUOSQEJOB-CVKSISIWSA-N
N-((1E)-2-{4-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-1-azaprop-1-enyl)(2-hydroxyphenyl)carboxamide
N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
N-{4-[(1E)-1-{2-[(2-hydroxyphenyl)carbonyl]hydrazinylidene}ethyl]phenyl}-3,4-dimethoxybenzamide

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

AG-205/32454010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 119.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 802.64
ACD/KOC (pH 5.5): 4172.18
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 677.37
ACD/KOC (pH 7.4): 3521.01
Polar Surface Area: 109 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 349.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-017  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.8691
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.597E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1310
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1272  (months      )
   Biowin4 (Primary Survey Model) :   3.6217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0955
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5835
 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):  2.11E-012 Pa (1.58E-014 mm Hg)
  Log Koa (Koawin est  ): 18.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  2.22E+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 =  69.6997 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  2.293E+004
      Log Koc:  4.360 

 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 = 2.833 (BCF = 680.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+013  hours   (4.837E+011 days)
    Half-Life from Model Lake : 1.266E+014  hours   (5.277E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0322          3.68         1000       
   Water     8.89            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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