ChemSpider 2D Image | Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C16H24O4

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC16H24O4
  • Average mass280.359 Da
  • Monoisotopic mass280.167450 Da
  • ChemSpider ID4975390

More details:

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

2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, cyclohexyl ester [ACD/Index Name]
4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
Cyclohexyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 187.9±21.6 °C
Index of Refraction: 1.516
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.10
ACD/KOC (pH 5.5): 308.67
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.10
ACD/KOC (pH 7.4): 308.67
Polar Surface Area: 53 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 244.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-006  (Modified Grain method)
    Subcooled liquid VP: 4.05E-005 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):  31.17
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.663E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -3.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4106
   Biowin2 (Non-Linear Model)     :   0.8826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2237  (months      )
   Biowin4 (Primary Survey Model) :   3.4408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9201
   Biowin6 (MITI Non-Linear Model):   0.8914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8623
 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):  0.0054 Pa (4.05E-005 mm Hg)
  Log Koa (Koawin est  ): 6.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000556 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0718 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  930.4
      Log Koc:  2.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.742 (BCF = 55.26)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      173.1  hours   (7.212 days)
    Half-Life from Model Lake :       2029  hours   (84.53 days)

 Removal In Wastewater Treatment:
    Total removal:               7.71  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.27  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            18.2         1000       
   Water     15.1            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.569           1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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