ChemSpider 2D Image | 1,5,9-Trimethyl-1,5,9-cyclododecatriene | C15H24

1,5,9-Trimethyl-1,5,9-cyclododecatriene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID80103

More details:

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

1,5,9-Cyclododecatriene, 1,5,9-trimethyl- [ACD/Index Name]
1,5,9-Trimethyl-1,5,9-cyclododecatrien [German] [ACD/IUPAC Name]
1,5,9-Trimethyl-1,5,9-cyclododecatriene [ACD/IUPAC Name]
1,5,9-Triméthyl-1,5,9-cyclododécatriène [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 294.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.3±0.8 kJ/mol
Flash Point: 119.1±22.2 °C
Index of Refraction: 1.465
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30524.95
ACD/KOC (pH 5.5): 56454.74
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30524.95
ACD/KOC (pH 7.4): 56454.74
Polar Surface Area: 0 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 246.7±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00811  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01005
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E+000  atm-m3/mole
   Group Method:   9.09E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  1.895  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2423
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3433
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7118
     BioHC Half-Life (days)     :   5.1502

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.08 Pa (0.00811 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.0009 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.735 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 4.647 (BCF = 4.434e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.468  hours
    Half-Life from Model Lake :      135.9  hours   (5.662 days)

 Removal In Wastewater Treatment:
    Total removal:              94.58  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.34  percent
    Total to Air:                4.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00302         0.174        1000       
   Water     2.07            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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