ChemSpider 2D Image | Dewar benzene | C6H6

Dewar benzene

  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID89242

More details:

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

Bicyclo[2.2.0]hexa-2,5-dien [German] [ACD/IUPAC Name]
Bicyclo[2.2.0]hexa-2,5-diene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.0]hexa-2,5-diène [French] [ACD/IUPAC Name]
Dewar benzene [Wiki]
5649-95-6 [RN]
杜瓦苯 [Chinese]

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

NSC167530 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 103.5±25.0 °C at 760 mmHg
Vapour Pressure: 37.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±0.8 kJ/mol
Flash Point: -5.1±18.5 °C
Index of Refraction: 1.588
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.02
ACD/KOC (pH 5.5): 242.05
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.02
ACD/KOC (pH 7.4): 242.05
Polar Surface Area: 0 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 74.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  74.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1107
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.926E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  0.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5294
   Biowin6 (MITI Non-Linear Model):   0.5314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6209
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0993
     BioHC Half-Life (days)     :  12.5697

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.59E+003 Pa (71.9 mm Hg)
  Log Koa (Koawin est  ): 1.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-010 
       Octanol/air (Koa) model:  8.3E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-008 
       Mackay model           :  2.5E-008 
       Octanol/air (Koa) model:  6.64E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1742 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 1.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.8
      Log Koc:  2.201 

 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 = 0.688 (BCF = 4.87)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0457 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9132  hours   (54.79 min)
    Half-Life from Model Lake :      84.07  hours   (3.503 days)

 Removal In Wastewater Treatment:
    Total removal:              94.67  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               94.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.954           0.528        1000       
   Water     95.2            360          1000       
   Soil      3.55            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 64.8 hr


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