ChemSpider 2D Image | (2,4,6-Trimethyl-3-cyclohexene-1,1-diyl)dimethanol | C11H20O2

(2,4,6-Trimethyl-3-cyclohexene-1,1-diyl)dimethanol

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID3053156

More details:

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

(2,4,6-Trimethyl-3-cyclohexen-1,1-diyl)dimethanol [German] [ACD/IUPAC Name]
(2,4,6-Trimethyl-3-cyclohexene-1,1-diyl)dimethanol [ACD/IUPAC Name]
(2,4,6-Triméthyl-3-cyclohexène-1,1-diyl)diméthanol [French] [ACD/IUPAC Name]
(2,4,6-trimethylcyclohex-3-ene-1,1-diyl)dimethanol
3-Cyclohexene-1,1-dimethanol, 2,4,6-trimethyl- [ACD/Index Name]
(1-Hydroxymethyl-2,4,6-trimethyl-cyclohex-3-enyl)-methanol
[1-(hydroxymethyl)-2,4,6-trimethylcyclohex-3-en-1-yl]methanol
300733-14-6 [RN]
MFCD00297015 [MDL number]
VS-02203

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 265.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±6.0 kJ/mol
    Flash Point: 116.9±15.0 °C
    Index of Refraction: 1.468
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.84
    ACD/KOC (pH 5.5): 386.07
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.84
    ACD/KOC (pH 7.4): 386.07
    Polar Surface Area: 40 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 29.7±3.0 dyne/cm
    Molar Volume: 193.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-005  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  264.1
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9658.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7933
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7047
   Biowin6 (MITI Non-Linear Model):   0.6310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4660
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00679 Pa (5.09E-005 mm Hg)
  Log Koa (Koawin est  ): 7.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  3.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.000307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1623 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.372 (BCF = 23.55)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1039  hours   (43.29 days)
    Half-Life from Model Lake : 1.145E+004  hours   (477 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0549          0.51         1000       
   Water     26.6            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 448 hr

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