ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)acetohydrazide | C8H8Cl2N2O

2-(3,4-Dichlorophenyl)acetohydrazide

  • Molecular FormulaC8H8Cl2N2O
  • Average mass219.068 Da
  • Monoisotopic mass218.001373 Da
  • ChemSpider ID2017713

More details:

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

129564-33-6 [RN]
2-(3,4-Dichlorophenyl)acetohydrazide [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)acétohydrazide [French] [ACD/IUPAC Name]
2-(3,4-dichlorophenyl)ethanohydrazide
2-(3,4-Dichlorphenyl)acetohydrazid [German] [ACD/IUPAC Name]
Benzeneacetic acid, 3,4-dichloro-, hydrazide [ACD/Index Name]
(3,4-Dichloro-phenyl)-acetic acid hydrazide
[129564-33-6] [RN]
2-(3,4-dichlorophenyl)acetic acid hydrazide
2-(3,4-Dichlorophenyl)acetic hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_000004 [DBID]
MFCD00833407 [DBID]
MixCom1_000004 [DBID]
ZINC00128974 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 424.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±25.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 52.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.81
    ACD/KOC (pH 5.5): 90.51
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.82
    ACD/KOC (pH 7.4): 90.75
    Polar Surface Area: 55 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 155.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-006  (Modified Grain method)
    Subcooled liquid VP: 3.51E-005 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):  1928
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0343e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3331
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2270  (months      )
   Biowin4 (Primary Survey Model) :   3.1325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3313
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3765
 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):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1956 E-12 cm3/molecule-sec
      Half-Life =     1.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1180
      Log Koc:  3.072 

 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 = 0.433 (BCF = 2.711)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.186E+008  hours   (1.744E+007 days)
    Half-Life from Model Lake : 4.567E+009  hours   (1.903E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.97e-005       35.7         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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