ChemSpider 2D Image | 2-Mesitylethanol | C11H16O

2-Mesitylethanol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID73437

More details:






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

2-Mesitylethanol [ACD/IUPAC Name]
2-Mesitylethanol [German] [ACD/IUPAC Name]
2-Mésityléthanol [French] [ACD/IUPAC Name]
Benzeneethanol, 2,4,6-trimethyl- [ACD/Index Name]
MFCD00020609 [MDL number]
[6950-92-1]
2-(2,4,6-Trimethylphenyl)-??thanol
2-(2,4,6-trimethylphenyl)ethan-1-ol
2-(2,4,6-trimethylphenyl)ethanol
2,4,6-Trimethylphenethyl alcohol
More...

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

AE-641/00008046 [DBID]
NCIOpen2_000193 [DBID]
NSC65639 [DBID]
ZINC01692495 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 290.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 138.4±8.9 °C
Index of Refraction: 1.527
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.11
ACD/KOC (pH 5.5): 1109.97
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.11
ACD/KOC (pH 7.4): 1109.97
Polar Surface Area: 20 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 168.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000296  (Modified Grain method)
    Subcooled liquid VP: 0.000583 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):  385.2
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-007  atm-m3/mole
   Group Method:   1.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -4.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0468
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5192
   Biowin6 (MITI Non-Linear Model):   0.5634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4331
 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):  0.0777 Pa (0.000583 mm Hg)
  Log Koa (Koawin est  ): 8.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  2.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9826 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.9
      Log Koc:  2.107 

 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 = 1.121 (BCF = 13.2)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6004  hours   (250.2 days)
    Half-Life from Model Lake : 6.561E+004  hours   (2734 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           5.35         1000       
   Water     17.5            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.643           8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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