ChemSpider 2D Image | 2-[4-[(2-Cyanoethyl)ethylamino]phenyl]-1,1,2-ethenetricarbonitrile | C16H13N5

2-[4-[(2-Cyanoethyl)ethylamino]phenyl]-1,1,2-ethenetricarbonitrile

  • Molecular FormulaC16H13N5
  • Average mass275.308 Da
  • Monoisotopic mass275.117096 Da
  • ChemSpider ID3165309

More details:

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

1,1,2-Ethenetricarbonitrile, 2-[4-[(2-cyanoethyl)ethylamino]phenyl]- [ACD/Index Name]
2-[4-[(2-Cyanoethyl)ethylamino]phenyl]-1,1,2-ethenetricarbonitrile
2-{4-[(2-Cyanethyl)(ethyl)amino]phenyl}-1,1,2-ethentricarbonitril [German] [ACD/IUPAC Name]
2-{4-[(2-Cyanoethyl)(ethyl)amino]phenyl}-1,1,2-ethenetricarbonitrile [ACD/IUPAC Name]
2-{4-[(2-Cyanoéthyl)(éthyl)amino]phényl}-1,1,2-éthènetricarbonitrile [French] [ACD/IUPAC Name]
279-763-9 [EINECS]
81430-43-5 [RN]
[4-[(2-cyanoethyl)ethylamino]phenyl]ethylenetricarbonitrile
p-tricyanovinyl-N-ethyl-N-(??-cyanoethyl)aniline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 216.9±18.0 °C
Index of Refraction: 1.599
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.50
ACD/KOC (pH 5.5): 363.43
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.50
ACD/KOC (pH 7.4): 363.43
Polar Surface Area: 98 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 227.6±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  617.9
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2719e+005 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 :   3.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6392
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0064  (months      )
   Biowin4 (Primary Survey Model) :   2.9017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2764
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6221
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3490 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000263 E-17 cm3/molecule-sec
      Half-Life =  4365.709 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.016E+004
      Log Koc:  4.304 

 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 = 0.360 (BCF = 2.291)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.729E+012  hours   (1.137E+011 days)
    Half-Life from Model Lake : 2.977E+013  hours   (1.24E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.28e-007       1.73         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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