ChemSpider 2D Image | (2Z)-2-Cyano-2-{[4-(1-piperidinylsulfonyl)phenyl]hydrazono}acetamide | C14H17N5O3S

(2Z)-2-Cyano-2-{[4-(1-piperidinylsulfonyl)phenyl]hydrazono}acetamide

  • Molecular FormulaC14H17N5O3S
  • Average mass335.382 Da
  • Monoisotopic mass335.105194 Da
  • ChemSpider ID4756712

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyan-2-{[4-(1-piperidinylsulfonyl)phenyl]hydrazono}acetamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-2-{[4-(1-piperidinylsulfonyl)phenyl]hydrazono}acetamide [ACD/IUPAC Name]
(2Z)-2-Cyano-2-{[4-(1-pipéridinylsulfonyl)phényl]hydrazono}acétamide [French] [ACD/IUPAC Name]
(2Z)-2-Cyano-2-{[4-(piperidin-1-ylsulfonyl)phenyl]hydrazono}acetamide
Acetamide, 2-cyano-2-[2-[4-(1-piperidinylsulfonyl)phenyl]hydrazinylidene]-, (2Z)- [ACD/Index Name]
(1Z)-2-amino-2-oxo-N-(4-piperidin-1-ylsulfonylanilino)ethanimidoyl cyanide
(2Z)-2-cyano-2-{2-[4-(piperidin-1-ylsulfonyl)phenyl]hydrazinylidene}ethanamide
(2Z)-2-cyano-3-{[4-(piperidylsulfonyl)phenyl]amino}-3-azaprop-2-enamide
2-AMINO-2-OXO-N-(4-PIPERIDIN-1-YLSULFONYLANILINO)ETHANIMIDOYL CYANIDE
2-cyano-2-{(Z)-2-[4-(1-piperidinylsulfonyl)phenyl]hydrazono}acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.6±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.10
    ACD/KOC (pH 5.5): 203.54
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 2.12
    ACD/KOC (pH 7.4): 35.65
    Polar Surface Area: 137 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 65.2±7.0 dyne/cm
    Molar Volume: 232.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  215.9
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48466 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 :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.192E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1050
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0442
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7136
 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):  7.81E-008 Pa (5.86E-010 mm Hg)
  Log Koa (Koawin est  ): 13.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.4 
       Octanol/air (Koa) model:  23.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7273 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  966.2
      Log Koc:  2.985 

 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 = 0.694 (BCF = 4.939)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.498E+010  hours   (2.708E+009 days)
    Half-Life from Model Lake : 7.089E+011  hours   (2.954E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000418        6.99         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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