ChemSpider 2D Image | 2-(3,4,5-Trimethoxyphenyl)ethanol | C11H16O4

2-(3,4,5-Trimethoxyphenyl)ethanol

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID8760019

More details:

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

2-(3,4,5-Trimethoxyphenyl)ethanol [ACD/IUPAC Name]
2-(3,4,5-Trimethoxyphenyl)ethanol [German] [ACD/IUPAC Name]
2-(3,4,5-Triméthoxyphényl)éthanol [French] [ACD/IUPAC Name]
3,4,5-Trimethoxyphenethyl alcohol
37785-48-1 [RN]
Benzeneethanol, 3,4,5-trimethoxy- [ACD/Index Name]
[37785-48-1] [RN]
2-(3,4,5-Trimethoxyphenyl)ethan-1-ol
2-(3,4,5-Trimethoxyphenyl)ethanol|2-(3,4,5-Trimethoxyphenyl)ethan-1-ol
3,4,5-Trimethoxyphenethylalcohol
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 320.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 147.4±26.5 °C
    Index of Refraction: 1.510
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.17
    ACD/KOC (pH 5.5): 96.66
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.17
    ACD/KOC (pH 7.4): 96.66
    Polar Surface Area: 48 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 191.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-006  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  1.47e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1919.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-011  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -8.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2556
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8389
   Biowin6 (MITI Non-Linear Model):   0.8780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9775
 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):  0.00419 Pa (3.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.0881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.7985 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.73
      Log Koc:  1.679 

 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 = -0.520 (BCF = 0.3018)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.557E+004  hours   (648.6 days)
    Half-Life from Model Lake : 1.699E+005  hours   (7081 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0887          1.24         1000       
   Water     47.1            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 648 hr

    Click to predict properties on the Chemicalize site


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