ChemSpider 2D Image | Tricyclo[5.2.1.0~2,6~]dec-3-en-8-yl pivalate | C15H22O2

Tricyclo[5.2.1.02,6]dec-3-en-8-yl pivalate

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID96347

More details:






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

268-259-4 [EINECS]
Pivalate de tricyclo[5.2.1.02,6]déc-3-én-8-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl ester [ACD/Index Name]
Tricyclo[5.2.1.02,6]dec-3-en-8-yl pivalate [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-en-8-ylpivalat [German] [ACD/IUPAC Name]
2,2-Dimethylpropanoic acid, tricyclo(5.2.1.02,6)dec-3-en-8-yl ester
3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl 2,2-dimethylpropanoate
3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl pivalate
68039-44-1 [RN]
68845-00-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 299.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 127.4±14.6 °C
Index of Refraction: 1.522
Molar Refractivity: 67.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 597.71
ACD/KOC (pH 5.5): 3380.75
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 597.71
ACD/KOC (pH 7.4): 3380.75
Polar Surface Area: 26 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 219.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00208  (Modified Grain method)
    Subcooled liquid VP: 0.00465 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):  7.331
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -1.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6262
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5613
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1252
 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):  0.62 Pa (0.00465 mm Hg)
  Log Koa (Koawin est  ): 6.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-006 
       Octanol/air (Koa) model:  2.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  1.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7639 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3547
      Log Koc:  3.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.616E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.758  years  
  Kb Half-Life at pH 7:      47.576  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.541 (BCF = 347.6)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000396 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.825  hours
    Half-Life from Model Lake :      170.1  hours   (7.087 days)

 Removal In Wastewater Treatment:
    Total removal:              47.45  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    38.03  percent
    Total to Air:                9.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0726          1.01         1000       
   Water     10.2            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.94            8.1e+003     0          
     Persistence Time: 979 hr




                    

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