ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-[(2-methylphenoxy)acetyl]acetohydrazide | C17H16Cl2N2O4

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

  • Molecular FormulaC17H16Cl2N2O4
  • Average mass383.226 Da
  • Monoisotopic mass382.048706 Da
  • ChemSpider ID1286822

More details:

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

2-(2,4-Dichlorophenoxy)-N'-[(2-methylphenoxy)acetyl]acetohydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-[2-(2-méthylphénoxy)acétyl]acétohydrazide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N'-[(2-methylphenoxy)acetyl]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-[2-(2-methylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[2-(2,4-dichlorophenoxy)acetyl]-2-(2-methylphenoxy)acetohydrazide
N-[2-(2,4-dichlorophenoxy)acetylamino]-2-(2-methylphenoxy)acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.0±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.71
ACD/KOC (pH 5.5): 1094.82
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.26
ACD/KOC (pH 7.4): 1090.85
Polar Surface Area: 77 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 283.4±3.0 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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-010 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):  2.633
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5187
   Biowin2 (Non-Linear Model)     :   0.1993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2003
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6002
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 14.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  226 
   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 =  47.8761 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.175E+004
      Log Koc:  4.070 

 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 = 2.157 (BCF = 143.7)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.428E+009  hours   (3.512E+008 days)
    Half-Life from Model Lake : 9.194E+010  hours   (3.831E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00164         5.36         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.876           3.89e+004    0          
     Persistence Time: 7.66e+003 hr

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