ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]acetohydrazide | C17H16Cl2N2O4

2-(2,4-Dichlorophenoxy)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC17H16Cl2N2O4
  • Average mass383.226 Da
  • Monoisotopic mass382.048706 Da
  • ChemSpider ID7954098

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2,4-Dichlorophenoxy)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-[(E)-(3,4-diméthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N'-[(E)-(3,4-dimethoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-[(1E)-(3,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
(2,4-Dichloro-phenoxy)-acetic acid (3,4-dimethoxy-benzylidene)-hydrazide
2-(2,4-dichlorophenoxy)-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]acetohydrazide
N-[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]-2-(2,4-dichlorophenoxy)acetamide

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: 1.569
Molar Refractivity: 95.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 923.62
ACD/KOC (pH 5.5): 4616.36
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 923.54
ACD/KOC (pH 7.4): 4615.95
Polar Surface Area: 69 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 292.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  3.657
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.5697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7647  (months      )
   Biowin4 (Primary Survey Model) :   3.1955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2598
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1071
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3360 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.35E+004
      Log Koc:  4.922 

 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 = 2.029 (BCF = 106.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.072E+009  hours   (3.363E+008 days)
    Half-Life from Model Lake : 8.805E+010  hours   (3.669E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       7.83e-005       4.33         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.87            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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