ChemSpider 2D Image | 4-Ethynylbenzonitrile | C9H5N

4-Ethynylbenzonitrile

  • Molecular FormulaC9H5N
  • Average mass127.143 Da
  • Monoisotopic mass127.042198 Da
  • ChemSpider ID3741215

More details:






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

3032-92-6 [RN]
4-Ethinylbenzonitril [German] [ACD/IUPAC Name]
4-Ethynylbenzonitrile [ACD/IUPAC Name]
4-Ethynyl-benzonitrile
4-Éthynylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-ethynyl- [ACD/Index Name]
MFCD04974058 [MDL number]
[3032-92-6]
4-Cyanophenylacetylene
4-ethynylbenzenecarbonitrile
More...

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

206539_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown powder Novochemy [NC-21317]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar H61244
      20/21/36/37/39 Novochemy [NC-21317]
      36/37/38 Novochemy [NC-21317]
      6.1 Alfa Aesar H61244
      9-26-36/37-60 Alfa Aesar H61244
      GHS07; GHS09 Novochemy [NC-21317]
      H302-H312-H332-H315-H319-H335 Alfa Aesar H61244
      H332; H403 Novochemy [NC-21317]
      Harmful/Irritant SynQuest 3937-1-02
      IRRITANT Matrix Scientific 075647
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61244
      P332+P313; P305+P351+P338 Novochemy [NC-21317]
      R52/53 Novochemy [NC-21317]
      TBC SynQuest 3937-1-02
      Warning Alfa Aesar H61244
      Warning Novochemy [NC-21317]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 92.9±15.1 °C
Index of Refraction: 1.566
Molar Refractivity: 38.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.98
ACD/KOC (pH 5.5): 275.30
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.98
ACD/KOC (pH 7.4): 275.30
Polar Surface Area: 24 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 117.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0391  (Modified Grain method)
    Subcooled liquid VP: 0.0527 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):  1468
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4384
   Biowin6 (MITI Non-Linear Model):   0.3940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  7.03 Pa (0.0527 mm Hg)
  Log Koa (Koawin est  ): 5.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1693 E-12 cm3/molecule-sec
      Half-Life =     1.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.903 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): 2.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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 = 0.691 (BCF = 4.912)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.06  hours   (2.461 days)
    Half-Life from Model Lake :      738.9  hours   (30.79 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.03            34.2         1000       
   Water     33.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0986          3.24e+003    0          
     Persistence Time: 399 hr




                    

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