ChemSpider 2D Image | 2,3,4-Trimethoxy-6-methylphenol | C10H14O4

2,3,4-Trimethoxy-6-methylphenol

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID10410343

More details:

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

2,3,4-Trimethoxy-6-methylphenol [ACD/IUPAC Name]
2,3,4-Trimethoxy-6-methylphenol [German] [ACD/IUPAC Name]
2,3,4-Triméthoxy-6-méthylphénol [French] [ACD/IUPAC Name]
39068-88-7 [RN]
Phenol, 2,3,4-trimethoxy-6-methyl- [ACD/Index Name]
[39068-88-7] [RN]
2-Hydroxy-3,4,5-trimethoxytoluene
6-Methyl-2,3,4-trimethoxyphenol
6-Methyl-2,3,4-trimethoxyphenol|2-Hydroxy-3,4,5-trimethoxytoluene
MFCD07783663 [MDL number]
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-12405]

    • Safety:

      20/21/22 Novochemy [NC-12405]
      20/21/36/37/39 Novochemy [NC-12405]
      GHS07; GHS09 Novochemy [NC-12405]
      H304; H403 Novochemy [NC-12405]
      Irritant SynQuest 2708-1-16
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-12405]
      R22 Novochemy [NC-12405]
      Warning Novochemy [NC-12405]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 309.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 141.1±26.5 °C
Index of Refraction: 1.514
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.07
ACD/KOC (pH 5.5): 141.16
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.07
ACD/KOC (pH 7.4): 141.04
Polar Surface Area: 48 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 176.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000726 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):  3365
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3001.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2194
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8233
   Biowin6 (MITI Non-Linear Model):   0.8514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7449
 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):  0.0968 Pa (0.000726 mm Hg)
  Log Koa (Koawin est  ): 9.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-005 
       Octanol/air (Koa) model:  0.000979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.0727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7648 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  747.3
      Log Koc:  2.874 

 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 = 0.313 (BCF = 2.054)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2176  hours   (90.68 days)
    Half-Life from Model Lake : 2.386E+004  hours   (994.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           1.27         1000       
   Water     45              900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 635 hr

Click to predict properties on the Chemicalize site


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