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


  • 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]
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]
3216-88-4 [RN]

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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