ChemSpider 2D Image | N'-[(1Z)-1-(3,4-Dichlorophenyl)ethylidene]-2-pyrazinecarbohydrazide | C13H10Cl2N4O

N'-[(1Z)-1-(3,4-Dichlorophenyl)ethylidene]-2-pyrazinecarbohydrazide

  • Molecular FormulaC13H10Cl2N4O
  • Average mass309.151 Da
  • Monoisotopic mass308.023163 Da
  • ChemSpider ID4555799
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Pyrazinecarboxylic acid, 2-[(1Z)-1-(3,4-dichlorophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1Z)-1-(3,4-Dichlorophenyl)ethylidene]-2-pyrazinecarbohydrazide [ACD/IUPAC Name]
N'-[(1Z)-1-(3,4-Dichlorophényl)éthylidène]-2-pyrazinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(1Z)-1-(3,4-Dichlorophenyl)ethylidene]pyrazine-2-carbohydrazide
N'-[(1Z)-1-(3,4-Dichlorphenyl)ethyliden]-2-pyrazincarbohydrazid [German] [ACD/IUPAC Name]
315206-51-0 [RN]
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]pyrazine-2-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.08
ACD/KOC (pH 5.5): 765.82
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.05
ACD/KOC (pH 7.4): 765.44
Polar Surface Area: 67 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 218.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.26E-007 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):  21.06
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.992E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2355
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.0710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6206
 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):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  48.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7593 E-12 cm3/molecule-sec
      Half-Life =     1.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3547
      Log Koc:  3.550 

 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 = 1.745 (BCF = 55.62)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.447E+009  hours   (2.27E+008 days)
    Half-Life from Model Lake : 5.942E+010  hours   (2.476E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       5.73e-006       38           1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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