ChemSpider 2D Image | (2E,4E)-5-Phenyl-2,4-pentadienenitrile | C11H9N

(2E,4E)-5-Phenyl-2,4-pentadienenitrile

  • Molecular FormulaC11H9N
  • Average mass155.196 Da
  • Monoisotopic mass155.073502 Da
  • ChemSpider ID4732327
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-5-Phenyl-2,4-pentadienenitrile [ACD/IUPAC Name]
(2E,4E)-5-Phényl-2,4-pentadiènenitrile [French] [ACD/IUPAC Name]
(2E,4E)-5-Phenyl-2,4-pentadiennitril [German] [ACD/IUPAC Name]
2,4-Pentadienenitrile, 5-phenyl-, (2E,4E)- [ACD/Index Name]
(2E)-5-PHENYLPENTA-2,4-DIENENITRILE
(2E,4E)-5-PHENYLPENTA-2,4-DIENENITRILE
14164-31-9 [RN]
142038-90-2 [RN]
5-phenylpenta-2,4-dienenitrile

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.9±14.6 °C
Index of Refraction: 1.599
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 55.14
ACD/KOC (pH 5.5): 614.01
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.14
ACD/KOC (pH 7.4): 614.01
Polar Surface Area: 24 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 150.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00284  (Modified Grain method)
    Subcooled liquid VP: 0.00317 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):  232.7
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  370.49 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 :   7.78E-006  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -3.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1087
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7958  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3879
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2830
 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):  0.423 Pa (0.00317 mm Hg)
  Log Koa (Koawin est  ): 6.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-006 
       Octanol/air (Koa) model:  3.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000568 
       Octanol/air (Koa) model:  2.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5532 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.486000 E-17 cm3/molecule-sec
      Half-Life =     2.358 Days (at 7E11 mol/cm3)
      Half-Life =     56.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1136
      Log Koc:  3.055 

 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 = 1.306 (BCF = 20.24)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      702.6  hours   (29.28 days)
    Half-Life from Model Lake :       7769  hours   (323.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.809           8.82         1000       
   Water     26.5            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 457 hr




                    

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