ChemSpider 2D Image | Malononitrile | C3H2N2

Malononitrile

  • Molecular FormulaC3H2N2
  • Average mass66.061 Da
  • Monoisotopic mass66.021797 Da
  • ChemSpider ID13884495

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

109-77-3 [RN]
Malonic acid dinitrile
Malononitril [German] [ACD/IUPAC Name]
Malononitrile [ACD/IUPAC Name] [Wiki]
Malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile [ACD/Index Name]
203-703-2 [EINECS]
CH2(CN)2
Cyanoacetonitrile
More...

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

63390_FLUKA [DBID]
M1407_ALDRICH [DBID]
NSC 3769 [DBID]
RCRA waste number U149 [DBID]
USAF A-4600 [DBID]
USAF KF-19 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 112.2±0.0 °C
Index of Refraction: 1.402
Molar Refractivity: 15.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.52
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.52
Polar Surface Area: 48 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 64.8±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) =  -0.60
    Log Kow (Exper. database match) =  -0.60
       Exper. Ref:  Tanii,H & Hashimoto,K (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.114  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  218.5 deg C
    VP  (exp database):  2.00E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.235 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.412e+005
       log Kow used: -0.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.33e+005 mg/L (25 deg C)
        Exper. Ref:  HUGHES,DW (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  133000.00
       Exper. Ref:  HUGHES,DW (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (exp database)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3301
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8884  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7083
   Biowin6 (MITI Non-Linear Model):   0.8199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  31.3 Pa (0.235 mm Hg)
  Log Koa (Koawin est  ): 5.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-008 
       Octanol/air (Koa) model:  1.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-006 
       Mackay model           :  7.66E-006 
       Octanol/air (Koa) model:  9.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0337 E-12 cm3/molecule-sec
      Half-Life =   317.225 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 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: -0.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+004  hours   (1561 days)
    Half-Life from Model Lake : 4.088E+005  hours   (1.703E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.293           7.61e+003    1000       
   Water     39.1            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 570 hr




                    

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