ChemSpider 2D Image | Tricyclo[5.2.1.0~2,6~]dec-4-en-8-yl 2-methylpropanoate | C14H20O2

Tricyclo[5.2.1.02,6]dec-4-en-8-yl 2-methylpropanoate

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID96077

More details:






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

266-825-5 [EINECS]
2-Méthylpropanoate de tricyclo[5.2.1.02,6]déc-4-én-8-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl ester [ACD/Index Name]
Tricyclo[5.2.1.02,6]dec-4-en-8-yl 2-methylpropanoate [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-4-en-8-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
[67634-20-2]
3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl isobutyrate
67634-20-2 [RN]
Hexahydro-4,7-methanoinden-5(or 6)-yl isobutyrate
Tricyclo(5.2.1.02,6)dec-3-en-9-yl isobutyrate
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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: 287.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 120.1±9.0 °C
Index of Refraction: 1.525
Molar Refractivity: 62.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.71
ACD/KOC (pH 5.5): 1922.82
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.71
ACD/KOC (pH 7.4): 1922.82
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 203.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00502  (Modified Grain method)
    Subcooled liquid VP: 0.00769 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):  21.27
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.842E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -1.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8168
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.2092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3731
 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):  1.03 Pa (0.00769 mm Hg)
  Log Koa (Koawin est  ): 5.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  9.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1981 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 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): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2455
      Log Koc:  3.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.454E-002  L/mol-sec
  Kb Half-Life at pH 8:     232.264  days   
  Kb Half-Life at pH 7:       6.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.192 (BCF = 155.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000298 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.431  hours
    Half-Life from Model Lake :      172.8  hours   (7.2 days)

 Removal In Wastewater Treatment:
    Total removal:              29.14  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    19.15  percent
    Total to Air:                9.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           1.01         1000       
   Water     18.4            360          1000       
   Soil      80              720          1000       
   Sediment  1.4             3.24e+003    0          
     Persistence Time: 421 hr




                    

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