ChemSpider 2D Image | (1E,3Z,5E,7Z,9E,11Z)-1,3,5,7,9,11-Cyclododecahexaene | C12H12

(1E,3Z,5E,7Z,9E,11Z)-1,3,5,7,9,11-Cyclododecahexaene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID10381705

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,3Z,5E,7Z,9E,11Z)-1,3,5,7,9,11-Cyclododecahexaen [German] [ACD/IUPAC Name]
(1E,3Z,5E,7Z,9E,11Z)-1,3,5,7,9,11-Cyclododecahexaene [ACD/IUPAC Name]
(1E,3Z,5E,7Z,9E,11Z)-1,3,5,7,9,11-Cyclododécahexaène [French] [ACD/IUPAC Name]
1,3,5,7,9,11-Cyclododecahexaene, (1E,3Z,5E,7Z,9E,11Z)- [ACD/Index Name]
[12]annulene
CYCLODODECA-1,3,5,7,9,11-HEXAENE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 281.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.9±0.8 kJ/mol
Flash Point: 100.2±13.0 °C
Index of Refraction: 1.526
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 442.98
ACD/KOC (pH 5.5): 2728.23
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 442.98
ACD/KOC (pH 7.4): 2728.23
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 172.6±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0583  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.544
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-002  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.762E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  0.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0462
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4101
     BioHC Half-Life (days)     :   2.5710

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.53 Pa (0.0565 mm Hg)
  Log Koa (Koawin est  ): 4.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-007 
       Octanol/air (Koa) model:  4.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  3.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7850 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.021 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.430000 E-17 cm3/molecule-sec
      Half-Life =     0.472 Days (at 7E11 mol/cm3)
      Half-Life =     11.319 Hrs
   Fraction sorbed to airborne particulates (phi): 2.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 3.021 (BCF = 1049)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.606  hours
    Half-Life from Model Lake :        166  hours   (6.915 days)

 Removal In Wastewater Treatment:
    Total removal:              72.54  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.99  percent
    Total to Air:                1.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0931          0.777        1000       
   Water     16.6            360          1000       
   Soil      70.2            720          1000       
   Sediment  13.1            3.24e+003    0          
     Persistence Time: 492 hr

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