ChemSpider 2D Image | MFCD00005115 | C12H18O

MFCD00005115

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID4783373

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,8Z)-13-Oxabicyclo[10.1.0]trideca-4,8-dien [German] [ACD/IUPAC Name]
(4Z,8Z)-13-Oxabicyclo[10.1.0]trideca-4,8-diene [ACD/IUPAC Name]
(4Z,8Z)-13-Oxabicyclo[10.1.0]tridéca-4,8-diène [French] [ACD/IUPAC Name]
1,2-Epoxy-5,9-cyclododecadiene
13-Oxabicyclo(10.1.0)trideca-4,8-diene
13-Oxabicyclo[10.1.0]trideca-4,8-diene [ACD/Index Name] [ACD/IUPAC Name]
13-Oxabicyclo[10.1.0]trideca-4,8-diene, (4Z,8Z)- [ACD/Index Name]
MFCD00005115
(4E,8E)-13-Oxabicyclo[10.1.0]trideca-4,8-diene [ACD/IUPAC Name]
(E)-3-(4-methoxyphenyl)prop-2-enoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 269.8±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 113.6±22.3 °C
    Index of Refraction: 1.485
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 334.14
    ACD/KOC (pH 5.5): 2229.64
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 334.14
    ACD/KOC (pH 7.4): 2229.64
    Polar Surface Area: 13 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 189.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0393  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.23
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-004  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -1.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3153
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.1894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3564
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 5.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  1.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9375 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 3.38E-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 :  1.754E+000  L/mol-sec
  Ka Half-Life at pH 7:      45.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.516 (BCF = 327.8)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000697 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.484  hours
    Half-Life from Model Lake :      139.1  hours   (5.794 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    35.47  percent
    Total to Air:               14.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0824          0.519        1000       
   Water     16.5            360          1000       
   Soil      80.3            720          1000       
   Sediment  3.11            3.24e+003    0          
     Persistence Time: 422 hr

    Click to predict properties on the Chemicalize site


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