ChemSpider 2D Image | (2Z)-2-[(3-Acetylphenyl)hydrazono]-2-cyanoacetamide | C11H10N4O2

(2Z)-2-[(3-Acetylphenyl)hydrazono]-2-cyanoacetamide

  • Molecular FormulaC11H10N4O2
  • Average mass230.223 Da
  • Monoisotopic mass230.080383 Da
  • ChemSpider ID5020553

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(3-Acetylphenyl)hydrazono]-2-cyanacetamid [German] [ACD/IUPAC Name]
(2Z)-2-[(3-Acetylphenyl)hydrazono]-2-cyanoacetamide [ACD/IUPAC Name]
(2Z)-2-[(3-Acétylphényl)hydrazono]-2-cyanoacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-(3-acetylphenyl)hydrazinylidene]-2-cyano-, (2Z)- [ACD/Index Name]
(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide
(1Z)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide
(2Z)-2-[2-(3-acetylphenyl)hydrazinylidene]-2-cyanoethanamide
(2Z)-3-[(3-acetylphenyl)amino]-2-cyano-3-azaprop-2-enamide
(Z)-N-(3-acetylphenyl)-1-carbamoylmethanecarbohydrazonoyl cyanide
(Z)-N'-(3-acetylphenyl)-2-amino-2-oxoacetohydrazonoyl cyanide
More...

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

AN-329/40487190 [DBID]
ZINC00054683 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 420.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.3±29.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 62.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.22
    ACD/KOC (pH 5.5): 110.93
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.26
    Polar Surface Area: 108 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 177.9±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  3663
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.353E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -11.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1619
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3765
   Biowin6 (MITI Non-Linear Model):   0.1588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5850
 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):  6.97E-005 Pa (5.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0824 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.92
      Log Koc:  1.341 

 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 = -0.712 (BCF = 0.194)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+010  hours   (4.807E+008 days)
    Half-Life from Model Lake : 1.259E+011  hours   (5.244E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.08e-006       12.8         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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