ChemSpider 2D Image | Dicyanoacetylene | C4N2


  • Molecular FormulaC4N2
  • Average mass76.056 Da
  • Monoisotopic mass76.006149 Da
  • ChemSpider ID13449

More details:

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

1071-98-3 [RN]
2-Butindinitril [German] [ACD/IUPAC Name]
2-Butynedinitrile [ACD/Index Name] [ACD/IUPAC Name]
2-Butynedinitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Butynedinitrile (9CI)
Carbon subnitride
Dicyanoacetylene [Wiki]

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

BRN 1735267 [DBID]
ZERO/005579 [DBID]
ZINC02039983 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 76.5±9.0 °C at 760 mmHg
Vapour Pressure: 100.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: -7.4±12.6 °C
Index of Refraction: 1.482
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 65.31
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 65.31
Polar Surface Area: 48 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 64.6±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  101  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20.5 deg C
    BP  (exp database):  76.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.35 (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 :   2.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -5.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3253
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6292
   Biowin6 (MITI Non-Linear Model):   0.6895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31E+004 Pa (97.9 mm Hg)
  Log Koa (Koawin est  ): 4.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-010 
       Octanol/air (Koa) model:  1.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-009 
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  8.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6912 E-12 cm3/molecule-sec
      Half-Life =    15.475 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000008 E-17 cm3/molecule-sec
      Half-Life =152799.818 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+004  hours   (868.4 days)
    Half-Life from Model Lake : 2.274E+005  hours   (9477 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       0.549           371          1000       
   Water     39.5            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 557 hr


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