ChemSpider 2D Image | 4-tricyanovinyl-n,n-diethylaniline | C15H14N4

4-tricyanovinyl-n,n-diethylaniline

  • Molecular FormulaC15H14N4
  • Average mass250.298 Da
  • Monoisotopic mass250.121841 Da
  • ChemSpider ID81809

More details:






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

(4-(Diethylamino)phenyl)ethenetricarbonitrile
(4-(Diethylamino)phenyl)ethylenetricarbonitrile
1,1,2-Ethenetricarbonitrile, 2-[4-(diethylamino)phenyl]- [ACD/Index Name]
2-[4-(Diethylamino)phenyl]-1,1,2-ethenetricarbonitrile [ACD/IUPAC Name]
2-[4-(Diéthylamino)phényl]-1,1,2-éthènetricarbonitrile [French] [ACD/IUPAC Name]
2-[4-(Diethylamino)phenyl]-1,1,2-ethentricarbonitril [German] [ACD/IUPAC Name]
2-[4-(Diethylamino)phenyl]ethene-1,1,2-tricarbonitrile
246-460-8 [EINECS]
4-tricyanovinyl-n,n-diethylaniline
[4-(diethylamino)phenyl]ethylenetricarbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 400.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 172.3±18.0 °C
Index of Refraction: 1.587
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.33
ACD/KOC (pH 5.5): 639.22
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.33
ACD/KOC (pH 7.4): 639.24
Polar Surface Area: 75 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 217.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.14E-007 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):  124.9
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29681 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 :   8.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3441
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1441  (months      )
   Biowin4 (Primary Survey Model) :   3.0030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  0.000122 Pa (9.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9419 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5926
      Log Koc:  3.773 

 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 = 1.113 (BCF = 12.97)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+009  hours   (4.504E+007 days)
    Half-Life from Model Lake : 1.179E+010  hours   (4.913E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.12e-005       1.65         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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