ChemSpider 2D Image | N'-[(2,4-Dichlorophenoxy)acetyl]-4-pyridinecarbohydrazonamide | C14H12Cl2N4O2

N'-[(2,4-Dichlorophenoxy)acetyl]-4-pyridinecarbohydrazonamide

  • Molecular FormulaC14H12Cl2N4O2
  • Average mass339.177 Da
  • Monoisotopic mass338.033722 Da
  • ChemSpider ID3936497

More details:

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

2-(2,4-dichlorophenoxy)-N'-[imino(pyridin-4-yl)methyl]acetohydrazide
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-(amino-4-pyridinylmethylene)hydrazide [ACD/Index Name]
acetic acid, 2-(2,4-dichlorophenoxy)-, 2-(imino-4-pyridinylmethyl)hydrazide
N'-[(2,4-Dichlorophenoxy)acetyl]-4-pyridinecarbohydrazonamide [ACD/IUPAC Name]
N'-[(2,4-Dichlorphenoxy)acetyl]-4-pyridincarbohydrazonamid [German] [ACD/IUPAC Name]
N'-[2-(2,4-Dichlorophénoxy)acétyl]-4-pyridinecarbohydrazonamide [French] [ACD/IUPAC Name]
(2,4-Dichloro-phenoxy)-acetic acid N'-(imino-pyridin-4-yl-methyl)-hydrazide
2-(2,4-dichlorophenoxy)-N-[(imino-4-pyridylmethyl)amino]acetamide
878624-62-5 [RN]
HDWYFYNBPCJCRR-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.641
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.91
    ACD/KOC (pH 5.5): 332.37
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.19
    ACD/KOC (pH 7.4): 350.27
    Polar Surface Area: 90 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 234.3±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  169.5
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.819E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -15.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1986
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7641  (months      )
   Biowin4 (Primary Survey Model) :   3.0861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0159
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2086
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 17.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  8.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4214 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.561E+004
      Log Koc:  4.659 

 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 = 0.768 (BCF = 5.86)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+014  hours   (8.214E+012 days)
    Half-Life from Model Lake :  2.15E+015  hours   (8.96E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.02e-009       7.68         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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