ChemSpider 2D Image | (2Z)-2-Cyano-2-[(4-cyanophenyl)hydrazono]acetamide | C10H7N5O

(2Z)-2-Cyano-2-[(4-cyanophenyl)hydrazono]acetamide

  • Molecular FormulaC10H7N5O
  • Average mass213.195 Da
  • Monoisotopic mass213.065063 Da
  • ChemSpider ID4718722

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyan-2-[(4-cyanphenyl)hydrazono]acetamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-2-[(4-cyanophenyl)hydrazono]acetamide [ACD/IUPAC Name]
(2Z)-2-Cyano-2-[(4-cyanophényl)hydrazono]acétamide [French] [ACD/IUPAC Name]
(2Z)-2-cyano-2-[2-(4-cyanophenyl)hydrazinylidene]ethanamide
Acetamide, 2-cyano-2-[2-(4-cyanophenyl)hydrazinylidene]-, (2Z)- [ACD/Index Name]
(1Z)-2-amino-N-(4-cyanoanilino)-2-oxoethanimidoyl cyanide
(2Z)-2-cyano-3-[(4-cyanophenyl)amino]-3-azaprop-2-enamide
2-AMINO-N-(4-CYANOANILINO)-2-OXOETHANIMIDOYL CYANIDE
2-Cyano-2-[(4-cyano-phenyl)-hydrazono]-acetamide
2-cyano-2-[(Z)-2-(4-cyanophenyl)hydrazono]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04575691 [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: 425.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 210.9±29.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 58.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.66
    ACD/KOC (pH 5.5): 67.40
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.59
    Polar Surface Area: 115 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 162.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-009  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  1080
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1309e+005 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 :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4702
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3807
   Biowin6 (MITI Non-Linear Model):   0.1425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  6.61E-005 Pa (4.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0454 
       Octanol/air (Koa) model:  0.454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5322 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.6
      Log Koc:  2.390 

 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 = 0.449 (BCF = 2.811)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+009  hours   (8.709E+007 days)
    Half-Life from Model Lake :  2.28E+010  hours   (9.501E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.53e-005       26.9         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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