ChemSpider 2D Image | Mesitylmethanol | C10H14O

Mesitylmethanol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID18973

More details:






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

2,4,6-Trimethyl-benzenemethanol (9CI)
Benzenemethanol, 2,4,6-trimethyl- [ACD/Index Name]
Mesitylmethanol [ACD/IUPAC Name]
Mesitylmethanol [German] [ACD/IUPAC Name]
Mésitylméthanol [French] [ACD/IUPAC Name]
(2,4,6-trimethylphenyl)methan-1-ol
(2,4,6-trimethylphenyl)methanol
[4170-90-5]
2-(Hydroxymethyl)mesitylene
2, 4, 6-Trimethylbenzyl alcohol
More...

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

191639_ALDRICH [DBID]
BRN 1862608 [DBID]
MFCD00014422 [DBID]
ZINC01081095 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 235.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 105.9±8.9 °C
Index of Refraction: 1.533
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.13
ACD/KOC (pH 5.5): 453.67
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.13
ACD/KOC (pH 7.4): 453.67
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 152.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00105  (Modified Grain method)
    Subcooled liquid VP: 0.00164 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):  1171
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1191.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-007  atm-m3/mole
   Group Method:   5.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.5573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3447
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0819 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.34
      Log Koc:  1.841 

 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 = 0.742 (BCF = 5.526)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.252E+004  hours   (521.9 days)
    Half-Life from Model Lake : 1.367E+005  hours   (5697 days)

 Removal In Wastewater Treatment:
    Total removal:               3.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.352           5.57         1000       
   Water     23.3            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.234           3.24e+003    0          
     Persistence Time: 530 hr




                    

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