ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(2-cyanoacetamide) | C8H10N4O2

N,N'-1,2-Ethanediylbis(2-cyanoacetamide)

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID69143

More details:






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

221-735-5 [EINECS]
3216-88-4 [RN]
Acetamide, N,N'-1,2-ethanediylbis[2-cyano- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(2-cyanacetamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(2-cyanoacetamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(2-cyanoacétamide) [French] [ACD/IUPAC Name]
2-cyano-N-[2-(2-cyanoacetylamino)ethyl]acetamide
2-Cyano-N-[2-(2-cyano-acetylamino)-ethyl]-acetamide
2-cyano-N-[2-[(2-cyanoacetyl)amino]ethyl]acetamide
AC1L2RFV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3243/0137755 [DBID]
ZINC04615381 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 630.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.0±30.1 °C
    Index of Refraction: 1.492
    Molar Refractivity: 46.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -3.06
    ACD/LogD (pH 5.5): -3.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 159.2±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) =  -1.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
        Subcooled liquid VP: 8.38E-008 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):  1.402e+004
           log Kow used: -1.23 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.97E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.968E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.23  (KowWin est)
      Log Kaw used:  -15.916  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.686
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.6894
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4968  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8480  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7286
       Biowin6 (MITI Non-Linear Model):   0.7062
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1957
     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):  1.12E-005 Pa (8.38E-008 mm Hg)
      Log Koa (Koawin est  ): 14.686
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.268 
           Octanol/air (Koa) model:  119 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.907 
           Mackay model           :  0.956 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.6865 E-12 cm3/molecule-sec
          Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.205 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  39.26
          Log Koc:  1.594 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -1.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.747E+014  hours   (1.145E+013 days)
        Half-Life from Model Lake : 2.997E+015  hours   (1.249E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       6.36e-010       12.4         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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