ChemSpider 2D Image | {4-[(2E)-1-Cyano-3-(diethylamino)-2-propen-1-ylidene]-2,5-cyclohexadien-1-ylidene}malononitrile | C17H16N4

{4-[(2E)-1-Cyano-3-(diethylamino)-2-propen-1-ylidene]-2,5-cyclohexadien-1-ylidene}malononitrile

  • Molecular FormulaC17H16N4
  • Average mass276.336 Da
  • Monoisotopic mass276.137512 Da
  • ChemSpider ID8599013

  • Double-bond stereo - Double-bond stereo

More details:

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

{4-[(2E)-1-Cyan-3-(diethylamino)-2-propen-1-yliden]-2,5-cyclohexadien-1-yliden}malononitril [German] [ACD/IUPAC Name]
{4-[(2E)-1-Cyano-3-(diethylamino)-2-propen-1-ylidene]-2,5-cyclohexadien-1-ylidene}malononitrile [ACD/IUPAC Name]
{4-[(2E)-1-Cyano-3-(diéthylamino)-2-propén-1-ylidène]-2,5-cyclohexadién-1-ylidène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[4-[(2E)-1-cyano-3-(diethylamino)-2-propen-1-ylidene]-2,5-cyclohexadien-1-ylidene]- [ACD/Index Name]
153632-96-3 [RN]
N-(3-CYANO-3-(4-(DICYANOMETHYL)PHENYL)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 128.9±17.1 °C
Index of Refraction: 1.585
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 7.30
ACD/KOC (pH 7.4): 108.71
Polar Surface Area: 75 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 240.4±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  421.9
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51456 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.559E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3317
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0865  (months      )
   Biowin4 (Primary Survey Model) :   2.9654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1569
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7871
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5772 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.217525 E-17 cm3/molecule-sec
      Half-Life =     5.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.877E+004
      Log Koc:  4.948 

 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 = 1.413 (BCF = 25.88)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.121E+008  hours   (2.551E+007 days)
    Half-Life from Model Lake : 6.678E+009  hours   (2.782E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       4.63e-005       1.73         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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