ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylene]propanehydrazide | C19H20Cl2N2O5

2-(2,4-Dichlorophenoxy)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylene]propanehydrazide

  • Molecular FormulaC19H20Cl2N2O5
  • Average mass427.279 Da
  • Monoisotopic mass426.074921 Da
  • ChemSpider ID7902897

  • 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)-(2,4,5-trimethoxyphenyl)methylene]propanehydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-[(E)-(2,4,5-triméthoxyphényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
Propanoic acid, 2-(2,4-dichlorophenoxy)-, 2-[(1E)-(2,4,5-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylidene]propanehydrazide
2-(2,4-dichlorophenoxy)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
2-(2,4-Dichloro-phenoxy)-propionic acid (2,4,5-trimethoxy-benzylidene)-hydrazide
MFCD01351788
N-[(1E)-2-(2,4,5-trimethoxyphenyl)-1-azavinyl]-2-(2,4-dichlorophenoxy)propanamide

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: 1.557
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1147.57
ACD/KOC (pH 5.5): 5392.50
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1147.47
ACD/KOC (pH 7.4): 5392.00
Polar Surface Area: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 329.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-009 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):  0.731
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1846
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  5.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.3347 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.41E+005
      Log Koc:  5.644 

 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 = 2.413 (BCF = 258.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+011  hours   (4.502E+009 days)
    Half-Life from Model Lake : 1.179E+012  hours   (4.912E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.21e-005       1.17         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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