ChemSpider 2D Image | 2,6,10-Trimethylcyclododecanone | C15H28O

2,6,10-Trimethylcyclododecanone

  • Molecular FormulaC15H28O
  • Average mass224.382 Da
  • Monoisotopic mass224.214020 Da
  • ChemSpider ID102618

More details:

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

13786-80-6 [RN]
2,6,10-Trimethylcyclododecanon [German] [ACD/IUPAC Name]
2,6,10-Trimethylcyclododecanone [ACD/IUPAC Name]
2,6,10-Triméthylcyclododécanone [French] [ACD/IUPAC Name]
237-444-1 [EINECS]
Cyclododecanone, 2,6,10-trimethyl- [ACD/Index Name]
2,6,10-TRIMETHYLCYCLODODECAN-1-ONE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 302.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 129.1±11.3 °C
Index of Refraction: 1.430
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4128.92
ACD/KOC (pH 5.5): 13483.69
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4128.92
ACD/KOC (pH 7.4): 13483.69
Polar Surface Area: 17 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 269.4±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00208 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9239
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-004  atm-m3/mole
   Group Method:   6.43E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.794E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -1.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.3474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.1741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6363
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.277 Pa (0.00208 mm Hg)
  Log Koa (Koawin est  ): 6.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000391 
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4123 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2586
      Log Koc:  3.413 

 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 = 3.400 (BCF = 2515)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.893  hours
    Half-Life from Model Lake :      157.2  hours   (6.548 days)

 Removal In Wastewater Treatment:
    Total removal:              86.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    83.41  percent
    Total to Air:                2.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.443           10.1         1000       
   Water     6.43            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  29.4            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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