ChemSpider 2D Image | trimethyl-1,3,5-benzenetrimethanol | C12H18O3

trimethyl-1,3,5-benzenetrimethanol

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID13925521

More details:

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

(2,4,6-Trimethylbenzene-1,3,5-triyl)trimethanol [ACD/IUPAC Name]
(2,4,6-Triméthylbenzène-1,3,5-triyl)triméthanol [French] [ACD/IUPAC Name]
(2,4,6-Trimethylbenzol-1,3,5-triyl)trimethanol [German] [ACD/IUPAC Name]
1,3,5-Benzenetrimethanol, 2,4,6-trimethyl- [ACD/Index Name]
trimethyl-1,3,5-benzenetrimethanol
(3,5-BIS-HYDROXYMETHYL-2,4,6-TRIMETHYL-PHENYL)-METHANOL
[3,5-bis(hydroxymethyl)-2,4,6-trimethylphenyl]methan-1-ol
[3,5-bis(hydroxymethyl)-2,4,6-trimethylphenyl]methanol
69125-03-7 [RN]
MFCD00603507 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 207.1±21.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 47.44
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 47.44
    Polar Surface Area: 61 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 179.7±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.78E-008 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):  3071
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-010  atm-m3/mole
   Group Method:   4.35E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -7.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2876
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5273
   Biowin6 (MITI Non-Linear Model):   0.5039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0971
 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):  1.17E-005 Pa (8.78E-008 mm Hg)
  Log Koa (Koawin est  ): 9.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.000246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.0193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3686 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.31
      Log Koc:  1.348 

 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 = -0.358 (BCF = 0.4389)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+006  hours   (7.432E+004 days)
    Half-Life from Model Lake : 1.946E+007  hours   (8.107E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0899          3.5          1000       
   Water     33.5            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 554 hr

    Click to predict properties on the Chemicalize site


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