ChemSpider 2D Image | 1,1-Dimethoxycyclododecane | C14H28O2

1,1-Dimethoxycyclododecane

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID63549

More details:






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

1,1-Dimethoxycyclododecan [German] [ACD/IUPAC Name]
1,1-Dimethoxycyclododecane [ACD/IUPAC Name]
1,1-Diméthoxycyclododécane [French] [ACD/IUPAC Name]
213-448-9 [EINECS]
950-33-4 [RN]
Cyclododecane, 1,1-dimethoxy- [ACD/Index Name]
L-12-TJ AO1 AO1 [WLN]
Palisandal [Trade name]
Dimethoxycyclododecane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 293.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 94.6±19.4 °C
Index of Refraction: 1.451
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1877.81
ACD/KOC (pH 5.5): 7671.42
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1877.81
ACD/KOC (pH 7.4): 7671.42
Polar Surface Area: 18 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 253.8±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00527  (Modified Grain method)
    Subcooled liquid VP: 0.00737 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):  0.4307
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.677E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -1.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2398
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.2241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4919
 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):  0.983 Pa (0.00737 mm Hg)
  Log Koa (Koawin est  ): 7.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-006 
       Octanol/air (Koa) model:  5.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.000468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4184 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.9
      Log Koc:  2.257 

 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 = 3.680 (BCF = 4787)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000503 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.301  hours
    Half-Life from Model Lake :      162.7  hours   (6.78 days)

 Removal In Wastewater Treatment:
    Total removal:              90.45  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.83  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           11.5         1000       
   Water     4.89            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  44.2            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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