ChemSpider 2D Image | Prismane | C6H6

Prismane

  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID16736515

More details:






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

[3]Prismane
650-42-0 [RN]
Ladenburg benzene
Prismaan [German]
Prisman [German] [ACD/IUPAC Name]
Prismane [ACD/IUPAC Name] [Wiki]
Prismane [French] [ACD/IUPAC Name]
Prismano [Italian]
Prizman [Croatian]
Prizmāns [Latvian]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 79.8±7.0 °C at 760 mmHg
Vapour Pressure: 97.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.8 kJ/mol
Flash Point: -31.6±11.7 °C
Index of Refraction: 1.834
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.83
ACD/KOC (pH 5.5): 137.74
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.83
ACD/KOC (pH 7.4): 137.74
Polar Surface Area: 0 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 76.5±3.0 dyne/cm
Molar Volume: 49.5±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  60.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1318
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-002  atm-m3/mole
   Group Method:   8.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -0.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.758
      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)    :   0.5544
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0728
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7662
     BioHC Half-Life (days)     :  58.3669

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.73E+004 Pa (205 mm Hg)
  Log Koa (Koawin est  ): 1.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-010 
       Octanol/air (Koa) model:  1.41E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-009 
       Mackay model           :  8.78E-009 
       Octanol/air (Koa) model:  1.12E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0922 E-12 cm3/molecule-sec
      Half-Life =   116.025 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-009 (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 = 0.619 (BCF = 4.161)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.0219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9255  hours   (55.53 min)
    Half-Life from Model Lake :       84.2  hours   (3.508 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.54  percent
    Total to Air:               88.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       54.7            2.78e+003    1000       
   Water     42.7            360          1000       
   Soil      2.5             720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 145 hr




                    

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