ChemSpider 2D Image | Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.0~2,6~]decane-2-carboxylate | C13H20O2

Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID138471

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,6R,7S)-Tricyclo[5.2.1.02,6]décane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aR,4R,7S,7aR)- [ACD/Index Name]
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate [ACD/IUPAC Name]
Ethyl-(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decan-2-carboxylat [German] [ACD/IUPAC Name]
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aα,4β,7β,7aα)-
80623-07-0 [RN]
ETHYL (3AA,4SS,7SS,7AA)-OCTAHYDRO-4,7-METHANO-3AH-INDENE-3A-CARBOXYLATE
Ethyl (3aR,4R,7S,7aR)-octahydro-3aH-4,7-methanoindene-3a-carboxylate rel

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

Density: 1.1±0.1 g/cm3
Boiling Point: 261.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 109.9±6.0 °C
Index of Refraction: 1.525
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.01
ACD/KOC (pH 5.5): 2161.71
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.01
ACD/KOC (pH 7.4): 2161.71
Polar Surface Area: 26 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 188.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00749  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  34.14
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.013E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -1.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7093
   Biowin6 (MITI Non-Linear Model):   0.6978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0184
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 5.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  9.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  7.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1983 E-12 cm3/molecule-sec
      Half-Life =     0.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1546
      Log Koc:  3.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.070E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.228  days   
  Kb Half-Life at pH 7:       4.332  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.064 (BCF = 115.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000256 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.774  hours
    Half-Life from Model Lake :      173.1  hours   (7.212 days)

 Removal In Wastewater Treatment:
    Total removal:              23.74  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.32  percent
    Total to Air:                9.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            22.9         1000       
   Water     12              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 929 hr

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