ChemSpider 2D Image | 1,2,6,7-Cyclodecatetraene | C10H12

1,2,6,7-Cyclodecatetraene

  • Molecular FormulaC10H12
  • Average mass132.202 Da
  • Monoisotopic mass132.093903 Da
  • ChemSpider ID121586

More details:

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

1,2,6,7-Cyclodecatetraen [German] [ACD/IUPAC Name]
1,2,6,7-Cyclodecatetraene [ACD/Index Name] [ACD/IUPAC Name]
1,2,6,7-Cyclodécatétraène [French] [ACD/IUPAC Name]
Cyclodeca-1,2,6,7-tetraene
1,2,6,7-Cyclodecatetraene,(1R*,6S*)- (9CI)
1,2,6,7-Cyclodecatetraene,(1r*,6s*)-(9ci)
30154-99-5 [RN]
3451-55-6 [RN]
Meso 1,2,6,7-cyclodecatetraene
meso-1,2,6,7-Cyclodecatetraene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 233.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.1±0.8 kJ/mol
Flash Point: 71.5±15.2 °C
Index of Refraction: 1.486
Molar Refractivity: 46.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 380.97
ACD/KOC (pH 5.5): 2449.10
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.97
ACD/KOC (pH 7.4): 2449.10
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 11.8±5.0 dyne/cm
Molar Volume: 161.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.736  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.794
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.375E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  0.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4225
   Biowin6 (MITI Non-Linear Model):   0.4425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0619
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8183
     BioHC Half-Life (days)     :   6.5809

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  89.9 Pa (0.674 mm Hg)
  Log Koa (Koawin est  ): 3.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-008 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  8.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5953 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.267500 E-17 cm3/molecule-sec
      Half-Life =     0.904 Days (at 7E11 mol/cm3)
      Half-Life =     21.699 Hrs
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 2.761 (BCF = 577)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.177  hours
    Half-Life from Model Lake :      109.3  hours   (4.552 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.55  percent
    Total to Air:               65.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            1.97         1000       
   Water     33.2            360          1000       
   Soil      53.3            720          1000       
   Sediment  12.4            3.24e+003    0          
     Persistence Time: 184 hr

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