ChemSpider 2D Image | 4-(3-Ethynylbenzoyl)benzonitrile | C16H9NO

4-(3-Ethynylbenzoyl)benzonitrile

  • Molecular FormulaC16H9NO
  • Average mass231.249 Da
  • Monoisotopic mass231.068420 Da
  • ChemSpider ID8712876

More details:

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

4-(3-Ethinylbenzoyl)benzonitril [German] [ACD/IUPAC Name]
4-(3-Ethynylbenzoyl)benzonitrile [ACD/IUPAC Name]
4-(3-Éthynylbenzoyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(3-ethynylbenzoyl)- [ACD/Index Name]
214548-26-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 428.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.1±24.6 °C
Index of Refraction: 1.629
Molar Refractivity: 67.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.52
ACD/KOC (pH 5.5): 923.40
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.52
ACD/KOC (pH 7.4): 923.40
Polar Surface Area: 41 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 190.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  48.19
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9513
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2793
   Biowin6 (MITI Non-Linear Model):   0.1070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3192
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 9.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  0.0962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1625 E-12 cm3/molecule-sec
      Half-Life =     1.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.725 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): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2000
      Log Koc:  3.301 

 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 = 0.740 (BCF = 5.494)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+005  hours   (9004 days)
    Half-Life from Model Lake : 2.358E+006  hours   (9.824E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0316          30.2         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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