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ChemSpider 2D Image | Methyl 2,6,6-trimethyl-3-cyclohexene-1-carboxylate | C11H18O2

Methyl 2,6,6-trimethyl-3-cyclohexene-1-carboxylate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID16016713

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

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

2,6,6-Triméthyl-3-cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester [ACD/Index Name]
815580-59-7 [RN]
Methyl 2,6,6-trimethyl-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl-2,6,6-trimethyl-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.0 g/cm3
Boiling Point: 211.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 44.8±0.0 kJ/mol
Flash Point: 72.5±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 52.3±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1117.04
ACD/KOC (pH 5.5): 5289.40
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1117.04
ACD/KOC (pH 7.4): 5289.40
Polar Surface Area: 26 Å2
Polarizability: 20.7±0.0 10-24cm3
Surface Tension: 27.0±0.0 dyne/cm
Molar Volume: 195.8±0.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.98
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.865E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -1.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6399
   Biowin6 (MITI Non-Linear Model):   0.5551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1673
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 5.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  4.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  3.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5643 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 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): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.8
      Log Koc:  2.498 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.257E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.747E+005  years  
  Kb Half-Life at pH 7: 1.747E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.162 (BCF = 145.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000656 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.583  hours
    Half-Life from Model Lake :      141.4  hours   (5.891 days)

 Removal In Wastewater Treatment:
    Total removal:              35.42  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    17.10  percent
    Total to Air:               18.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0928          1.03         1000       
   Water     10.9            900          1000       
   Soil      87.7            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 860 hr

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