ChemSpider 2D Image | 2,4-Dicyano-1-butene | C6H6N2

2,4-Dicyano-1-butene

  • Molecular FormulaC6H6N2
  • Average mass106.125 Da
  • Monoisotopic mass106.053101 Da
  • ChemSpider ID66697

More details:

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

1572-52-7 [RN]
2,4-Dicyano-1-butene
216-391-8 [EINECS]
2-Methyleneglutaronitrile
2-Methylenepentanedinitrile [ACD/IUPAC Name]
2-Méthylènepentanedinitrile [French] [ACD/IUPAC Name]
2-Methylenpentandinitril [German] [ACD/IUPAC Name]
2-methylidenepentanedinitrile
Pentanedinitrile, 2-methylene- [ACD/Index Name]
[1572-52-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

125547_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 277.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 137.9±16.5 °C
Index of Refraction: 1.448
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 42.26
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 42.26
Polar Surface Area: 48 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 109.2±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0531  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.581e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93375 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 :   1.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3110
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6509
   Biowin6 (MITI Non-Linear Model):   0.6997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7410
 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):  6.76 Pa (0.0507 mm Hg)
  Log Koa (Koawin est  ): 5.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-007 
       Octanol/air (Koa) model:  9.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-005 
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  7.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5544 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.34
      Log Koc:  1.926 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5070  hours   (211.2 days)
    Half-Life from Model Lake : 5.539E+004  hours   (2308 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            28.2         1000       
   Water     42.3            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 439 hr

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