ChemSpider 2D Image | N'-[(E)-(2,3-Dichlorophenyl)methylene]-4-ethoxybenzohydrazide | C16H14Cl2N2O2

N'-[(E)-(2,3-Dichlorophenyl)methylene]-4-ethoxybenzohydrazide

  • Molecular FormulaC16H14Cl2N2O2
  • Average mass337.201 Da
  • Monoisotopic mass336.043243 Da
  • ChemSpider ID4489404

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-ethoxy-, 2-[(1E)-(2,3-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2,3-Dichlorophenyl)methylene]-4-ethoxybenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,3-Dichlorophényl)méthylène]-4-éthoxybenzohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,3-Dichlorphenyl)methylen]-4-ethoxybenzohydrazid [German] [ACD/IUPAC Name]
304478-43-1 [RN]
4-Ethoxy-benzoic acid (2,3-dichloro-benzylidene)-hydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
benzoic acid, 4-ethoxy-, [(1E)-(2,3-dichlorophenyl)methylene]hydrazide
benzoic acid, 4-ethoxy-, [(2,3-dichlorophenyl)methylene]hydrazide
MFCD00742320
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0361/0016667 [DBID]
AN-329/09201011 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.585
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2196.32
    ACD/KOC (pH 5.5): 8581.87
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2196.26
    ACD/KOC (pH 7.4): 8581.66
    Polar Surface Area: 51 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 264.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9E-008 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):  0.8028
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3541
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9827  (months      )
   Biowin4 (Primary Survey Model) :   3.1077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4790
 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):  1.2E-005 Pa (9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1664 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.652E+004
      Log Koc:  4.424 

 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 = 2.874 (BCF = 749)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.219E+007  hours   (2.175E+006 days)
    Half-Life from Model Lake : 5.694E+008  hours   (2.372E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00125         7.51         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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