ChemSpider 2D Image | 1,1,1-Tricyanoethane | C5H3N3

1,1,1-Tricyanoethane

  • Molecular FormulaC5H3N3
  • Average mass105.097 Da
  • Monoisotopic mass105.032700 Da
  • ChemSpider ID122719

More details:






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

1,1,1-Ethanetricarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1,1,1-Éthanetricarbonitrile [French] [ACD/IUPAC Name]
1,1,1-Ethantricarbonitril [German] [ACD/IUPAC Name]
1,1,1-Tricyanoethane
Ethane-1,1,1-tricarbonitrile
10359-20-3 [RN]
2,2-Dicyanopropionitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 221.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 99.9±15.7 °C
Index of Refraction: 1.458
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 78.47
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 78.47
Polar Surface Area: 71 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 91.3±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00303  (Modified Grain method)
    Subcooled liquid VP: 0.00633 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):  1.782e+004
       log Kow used: 0.63 (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:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4346
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6825
   Biowin6 (MITI Non-Linear Model):   0.6484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  0.844 Pa (0.00633 mm Hg)
  Log Koa (Koawin est  ): 10.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  0.00367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1673 E-12 cm3/molecule-sec
      Half-Life =    63.941 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.28
      Log Koc:  1.859 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.599E+007  hours   (3.583E+006 days)
    Half-Life from Model Lake : 9.381E+008  hours   (3.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.43e-005       1.53e+003    1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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