ChemSpider 2D Image | Benzyne | C6H4

Benzyne

  • Molecular FormulaC6H4
  • Average mass76.096 Da
  • Monoisotopic mass76.031303 Da
  • ChemSpider ID109690

More details:

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

1,2,3,5-cyclohexatetraene [ACD/Index Name] [ACD/IUPAC Name]
1,2-dehydrobenzene
1,3-Cyclohexadien-5-in [German] [ACD/IUPAC Name]
1,3-Cyclohexadien-5-yne [ACD/Index Name] [ACD/IUPAC Name]
1,3-Cyclohexadién-5-yne [French] [ACD/IUPAC Name]
462-80-6 [RN]
Benzyne [Wiki]
1,2-benzyne
1,2-didehydrobenzene
1071221 [Beilstein]
More...

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

CHEBI:33668 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 118.8±7.0 °C at 760 mmHg
Vapour Pressure: 19.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.2±0.8 kJ/mol
Flash Point: 9.0±12.3 °C
Index of Refraction: 1.567
Molar Refractivity: 25.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 269.61
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.46
ACD/KOC (pH 7.4): 269.61
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 78.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  712.2
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1277.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.176E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -0.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5105
   Biowin6 (MITI Non-Linear Model):   0.6089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4632
     BioHC Half-Life (days)     :   2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.75E+003 Pa (28.1 mm Hg)
  Log Koa (Koawin est  ): 2.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-010 
       Octanol/air (Koa) model:  8.26E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-008 
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  6.61E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.4875 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.678 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813000 E-17 cm3/molecule-sec
      Half-Life =     1.410 Days (at 7E11 mol/cm3)
      Half-Life =     33.830 Hrs
   Fraction sorbed to airborne particulates (phi): 4.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.863 (BCF = 7.299)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00778 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9558  hours   (57.35 min)
    Half-Life from Model Lake :      83.57  hours   (3.482 days)

 Removal In Wastewater Treatment:
    Total removal:              75.50  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.92  percent
    Total to Air:               74.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             0.961        1000       
   Water     80.2            360          1000       
   Soil      18.1            720          1000       
   Sediment  0.293           3.24e+003    0          
     Persistence Time: 78.3 hr

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