ChemSpider 2D Image | 2-Cyano-3-(4-dibutylamino-phenyl)-but-2-enedinitrile | C19H22N4

2-Cyano-3-(4-dibutylamino-phenyl)-but-2-enedinitrile

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID1634548

More details:

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

1,1,2-Ethenetricarbonitrile, 2-[4-(dibutylamino)phenyl]- [ACD/Index Name]
2-[4-(Dibutylamino)phenyl]-1,1,2-ethenetricarbonitrile [ACD/IUPAC Name]
2-[4-(Dibutylamino)phényl]-1,1,2-éthènetricarbonitrile [French] [ACD/IUPAC Name]
2-[4-(Dibutylamino)phenyl]-1,1,2-ethentricarbonitril [German] [ACD/IUPAC Name]
2-Cyano-3-(4-dibutylamino-phenyl)-but-2-enedinitrile
2-(4-(Dibutylamino)phenyl)ethene-1,1,2-tricarbonitrile
2-[4-(dibutylamino)phenyl]-1,1,2-ethylenetricarbonitrile
63504-26-7 [RN]
ETHENETRICARBONITRILE, [4-(DIBUTYLAMINO)PHENYL]-

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

BAS 00281277 [DBID]
CBDivE_000745 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 188.5±18.0 °C
Index of Refraction: 1.560
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.27
ACD/KOC (pH 5.5): 2877.83
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.28
ACD/KOC (pH 7.4): 2877.86
Polar Surface Area: 75 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 283.8±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  1.254
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.37 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 :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.955E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5343
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2609
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2592
 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):  8.48E-006 Pa (6.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  47.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0613 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.857E+004
      Log Koc:  4.836 

 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 = 2.626 (BCF = 422.3)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+008  hours   (1.605E+007 days)
    Half-Life from Model Lake : 4.203E+009  hours   (1.751E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000345        1.56         1000       
   Water     10.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.19            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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