ChemSpider 2D Image | 1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene | C12H18

1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID22698

More details:






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

1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-dien [German] [ACD/IUPAC Name]
1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene [ACD/IUPAC Name]
1,2,3,4,5,6-Hexaméthylbicyclo[2.2.0]hexa-2,5-diène [French] [ACD/IUPAC Name]
231-576-3 [EINECS]
7641-77-2 [RN]
Bicyclo[2.2.0]hexa-2,5-diene, 1,2,3,4,5,6-hexamethyl- [ACD/Index Name]
Hexamethyl-bicyclo(2.2.0)hexa-2,5-dien [German]
1,2,3,4,2a,4a-hexamethyl-2a,4a-dihydrocyclobuta[1,2-a][4]annulene
1,2,3,4,5,6-hexamethylbicyclo(2,2,0)hexa-2,5-diene
2-Butin hexamethyl-dewar-benzol [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

136697_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 161.9±0.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.8 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3032.23
ACD/KOC (pH 5.5): 10810.36
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3032.23
ACD/KOC (pH 7.4): 10810.36
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 175.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.839  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.273
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  1.297  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3024
   Biowin2 (Non-Linear Model)     :   0.0605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3671
   Biowin6 (MITI Non-Linear Model):   0.2236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8392
     BioHC Half-Life (days)     :  69.0542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  102 Pa (0.767 mm Hg)
  Log Koa (Koawin est  ): 3.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-008 
       Octanol/air (Koa) model:  9.84E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.35E-006 
       Octanol/air (Koa) model:  7.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.8786 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 1.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3052
      Log Koc:  3.485 

 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 = 3.072 (BCF = 1179)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.485 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.301  hours
    Half-Life from Model Lake :        121  hours   (5.042 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.64  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    45.88  percent
    Total to Air:               53.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.246           0.715        1000       
   Water     23              900          1000       
   Soil      34.4            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 334 hr




                    

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