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ChemSpider 2D Image | 4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-3-en-5-yl acetate | C17H26O2

4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-3-en-5-yl acetate

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID4716468
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-4,11,11-Trimethyl-8-methylenbicyclo[7.2.0]undec-3-en-5-yl-acetat [German] [ACD/IUPAC Name]
(3Z)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-en-5-yl acetate [ACD/IUPAC Name]
250-960-1 [EINECS]
4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-3-en-5-yl acetate
Acétate de (3Z)-4,11,11-triméthyl-8-méthylènebicyclo[7.2.0]undéc-3-én-5-yle [French] [ACD/IUPAC Name]
Bicyclo(7.2.0)undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, acetate
Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, acetate, (3Z)- [ACD/Index Name]
(1R-(1R*,5S*,9S*))-4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-3-en-5-yl acetate
(1R-(1R*,5S*,9S*))-4,11,11-Trimethyl-8-methylenebicyclo(7.2.3)undec-3-en-5-yl acetate
(3Z)-4,11,11-TRIMETHYL-8-METHYLIDENEBICYCLO[7.2.0]UNDEC-3-EN-5-YL ACETATE
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 324.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 143.1±15.4 °C
Index of Refraction: 1.498
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8886.21
ACD/KOC (pH 5.5): 23338.96
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8886.21
ACD/KOC (pH 7.4): 23338.96
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 264.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000173  (Modified Grain method)
    Subcooled liquid VP: 0.00076 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):  0.2388
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -1.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6129
   Biowin2 (Non-Linear Model)     :   0.8374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4793
   Biowin6 (MITI Non-Linear Model):   0.1849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2269
 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):  0.101 Pa (0.00076 mm Hg)
  Log Koa (Koawin est  ): 6.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-005 
       Octanol/air (Koa) model:  2.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  0.000173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5696 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9969
      Log Koc:  3.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.742 (BCF = 5521)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.231  hours
    Half-Life from Model Lake :      160.2  hours   (6.674 days)

 Removal In Wastewater Treatment:
    Total removal:              91.31  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    88.51  percent
    Total to Air:                2.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0173          0.458        1000       
   Water     4.38            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  45.4            8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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