ChemSpider 2D Image | 4-cyano-4'-ethynylbiphenyl | C15H9N

4-cyano-4'-ethynylbiphenyl

  • Molecular FormulaC15H9N
  • Average mass203.239 Da
  • Monoisotopic mass203.073502 Da
  • ChemSpider ID21378408

More details:

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

[1,1'-Biphenyl]-4-carbonitrile, 4'-ethynyl- [ACD/Index Name]
221449-82-7 [RN]
4-cyano-4'-ethynylbiphenyl
4'-Ethinyl-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-Ethynyl-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-Éthynyl-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-Ethynyl-[1,1'-biphenyl]-4-carbonitrile

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 171.1±18.4 °C
Index of Refraction: 1.629
Molar Refractivity: 63.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.58
ACD/KOC (pH 5.5): 2236.49
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.58
ACD/KOC (pH 7.4): 2236.49
Polar Surface Area: 24 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 177.5±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-006  (Modified Grain method)
    Subcooled liquid VP: 8.15E-005 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):  20.41
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65946 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -4.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2449
   Biowin6 (MITI Non-Linear Model):   0.1046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.0109 Pa (8.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00987 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9037 E-12 cm3/molecule-sec
      Half-Life =     1.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.416 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.065 

 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 = 2.050 (BCF = 112.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      952.1  hours   (39.67 days)
    Half-Life from Model Lake : 1.051E+004  hours   (437.8 days)

 Removal In Wastewater Treatment:
    Total removal:              14.76  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.52  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.765           27.8         1000       
   Water     17.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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