ChemSpider 2D Image | Adiponitrile | C6H8N2

Adiponitrile

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID13876621

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

1,4-Dicyanobutane
111-69-3 [RN]
Adipic acid dinitrile
Adipinonitril
Adiponitril [German] [ACD/IUPAC Name]
Adiponitrile [ACD/IUPAC Name] [Wiki]
Adiponitrile [French] [ACD/IUPAC Name]
Hexanedinitrile [ACD/Index Name] [Wiki]
1,4-BUTANEDICARBONITRILE
203-896-3 [EINECS]
More...

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

D77001_ALDRICH [DBID]
NSC 7617 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 296.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 149.0±13.7 °C
Index of Refraction: 1.432
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.87
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.87
Polar Surface Area: 48 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 114.3±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) =  0.35
    Log Kow (Exper. database match) =  -0.32
       Exper. Ref:  Tanii,H & Hashimoto,K (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00254  (Modified Grain method)
    MP  (exp database):  1 deg C
    BP  (exp database):  295 deg C
    VP  (exp database):  6.79E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.125e+005
       log Kow used: -0.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8e+004 mg/L (20 deg C)
        Exper. Ref:  SMILEY,RA (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55956 mg/L
    Wat Sol (Exper. database match) =  80000.00
       Exper. Ref:  SMILEY,RA (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-008  atm-m3/mole
   Group Method:   6.74E-009  atm-m3/mole
   Exper Database: 1.21E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.213E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (exp database)
  Log Kaw used:  -7.306  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3101
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7954  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7314
   Biowin6 (MITI Non-Linear Model):   0.8306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  0.0905 Pa (0.000679 mm Hg)
  Log Koa (Koawin est  ): 6.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  2.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.00019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7123 E-12 cm3/molecule-sec
      Half-Life =    15.017 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.05
      Log Koc:  1.982 

 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: -0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.032E+005  hours   (2.097E+004 days)
    Half-Life from Model Lake : 5.489E+006  hours   (2.287E+005 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       0.0284          360          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 579 hr




                    

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