ChemSpider 2D Image | Trimethyl-13-oxabicyclo(10.1.0)trideca-4,8-diene | C15H24O

Trimethyl-13-oxabicyclo(10.1.0)trideca-4,8-diene

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4945934

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,8Z)-1,2,2-Trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
1,2,2-Trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-dien [German] [ACD/IUPAC Name]
1,2,2-Trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene [ACD/IUPAC Name]
1,2,2-Triméthyl-13-oxabicyclo[10.1.0]tridéca-4,8-diène [French] [ACD/IUPAC Name]
13-Oxabicyclo(10.1.0)trideca-4,8-diene, trimethyl-
13-Oxabicyclo[10.1.0]trideca-4,8-diene, 1,2,2-trimethyl- [ACD/Index Name]
13-oxabicyclo[10.1.0]trideca-4,8-diene, 1,2,2-trimethyl-, (4Z,8Z)-
275-967-7 [EINECS]
Trimethyl-13-oxabicyclo(10.1.0)trideca-4,8-diene
71735-79-0 [RN]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 126.1±22.3 °C
Index of Refraction: 1.474
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1772.70
ACD/KOC (pH 5.5): 7361.58
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1772.70
ACD/KOC (pH 7.4): 7361.58
Polar Surface Area: 13 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 242.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00477  (Modified Grain method)
    Subcooled liquid VP: 0.0099 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):  0.6874
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-003  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -1.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3303
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1831
 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):  1.32 Pa (0.0099 mm Hg)
  Log Koa (Koawin est  ): 6.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.21E-005 
       Mackay model           :  0.000182 
       Octanol/air (Koa) model:  9.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6378 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2400
      Log Koc:  3.380 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.440E+000  L/mol-sec
  Ka Half-Life at pH 7:      23.322  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.536 (BCF = 3433)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00163 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.048  hours
    Half-Life from Model Lake :      146.8  hours   (6.117 days)

 Removal In Wastewater Treatment:
    Total removal:              89.23  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    84.90  percent
    Total to Air:                3.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0246          0.52         1000       
   Water     5.45            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.9            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement