ChemSpider 2D Image | 1,3,5,7-Tetramethyl-1,3,5,7-cyclooctatetraene | C12H16

1,3,5,7-Tetramethyl-1,3,5,7-cyclooctatetraene

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID9205296
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3,5,7-Cyclooctatetraene, 1,3,5,7-tetramethyl- [ACD/Index Name]
1,3,5,7-Tetramethyl-1,3,5,7-cyclooctatetraen [German] [ACD/IUPAC Name]
1,3,5,7-Tetramethyl-1,3,5,7-cyclooctatetraene [ACD/IUPAC Name]
1,3,5,7-Tétraméthyl-1,3,5,7-cyclooctatétraène [French] [ACD/IUPAC Name]
1,3,5,7-tetramethylcycloocta-1,3,5,7-tetraene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 235.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.3±0.8 kJ/mol
Flash Point: 79.7±13.0 °C
Index of Refraction: 1.491
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.86
ACD/KOC (pH 5.5): 5025.16
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1039.86
ACD/KOC (pH 7.4): 5025.16
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 187.0±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.141  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4085
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-001  atm-m3/mole
   Group Method:   5.11E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.278E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  1.186  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.6755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2618
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2237
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.0757
     BioHC Half-Life (days)     :   1.1904

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 4.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  4.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  3.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.2440 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.468 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3873
      Log Koc:  3.588 

 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 = 3.525 (BCF = 3350)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.742  hours
    Half-Life from Model Lake :      136.1  hours   (5.669 days)

 Removal In Wastewater Treatment:
    Total removal:              88.50  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    86.42  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0251          0.253        1000       
   Water     10.7            360          1000       
   Soil      56.1            720          1000       
   Sediment  33.2            3.24e+003    0          
     Persistence Time: 617 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form