ChemSpider 2D Image | 106689 | C12H22O

106689

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID8892

More details:






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

Cyclododecene epoxide
1,2-Epoxycyclododecane
106689
13-Oxabicyclo[10.1.0]tridecan [German] [ACD/IUPAC Name]
13-Oxabicyclo[10.1.0]tridecane [ACD/Index Name] [ACD/IUPAC Name]
13-Oxabicyclo[10.1.0]tridécane [French] [ACD/IUPAC Name]
206-012-4 [EINECS]
286-99-7 [RN]
Cyclododecene oxide
MFCD00005116 [MDL number]
More...

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

28785_ALDRICH [DBID]
AI3-26439 [DBID]
CCRIS 3754 [DBID]
e2 [DBID]
NSC 521077 [DBID]
NSC521077 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 237.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 82.2±15.3 °C
Index of Refraction: 1.455
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1120.00
ACD/KOC (pH 5.5): 5299.44
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1120.00
ACD/KOC (pH 7.4): 5299.44
Polar Surface Area: 13 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 202.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0497  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.25
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-004  atm-m3/mole
   Group Method:   5.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -1.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.0470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3934
   Biowin6 (MITI Non-Linear Model):   0.3234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5424
 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):  6.45 Pa (0.0484 mm Hg)
  Log Koa (Koawin est  ): 6.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-007 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-005 
       Mackay model           :  3.72E-005 
       Octanol/air (Koa) model:  2.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8466 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  627.3
      Log Koc:  2.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.139E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.778  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.847 (BCF = 702.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000901 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.255  hours
    Half-Life from Model Lake :      137.8  hours   (5.742 days)

 Removal In Wastewater Treatment:
    Total removal:              68.16  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    56.91  percent
    Total to Air:               10.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            17.3         1000       
   Water     14.9            360          1000       
   Soil      75.8            720          1000       
   Sediment  7.28            3.24e+003    0          
     Persistence Time: 453 hr




                    

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