ChemSpider 2D Image | 2,3,4,5-Tetramethoxytoluene | C11H16O4

2,3,4,5-Tetramethoxytoluene

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID8053441

More details:

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

1,2,3,4-Tetramethoxy-5-methylbenzene [ACD/IUPAC Name]
1,2,3,4-Tétraméthoxy-5-méthylbenzène [French] [ACD/IUPAC Name]
1,2,3,4-Tetramethoxy-5-methylbenzol [German] [ACD/IUPAC Name]
1OR B1 DO1 EO1 FO1 [WLN]
2,3,4,5-Tetramethoxytoluene [ACD/IUPAC Name]
2331828 [Beilstein]
35896-58-3 [RN]
Benzene, 1,2,3,4-tetramethoxy-5-methyl- [ACD/Index Name]
(4-(Ethyl(methyl)carbamoyl)phenyl)boronic acid
[35896-58-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 282.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±3.0 kJ/mol
    Flash Point: 104.4±32.8 °C
    Index of Refraction: 1.485
    Molar Refractivity: 57.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.81
    ACD/KOC (pH 5.5): 251.04
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.81
    ACD/KOC (pH 7.4): 251.04
    Polar Surface Area: 37 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 29.9±3.0 dyne/cm
    Molar Volume: 201.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00466 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):  571.2
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-008  atm-m3/mole
   Group Method:   2.50E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.605E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -5.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2288
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9129
   Biowin6 (MITI Non-Linear Model):   0.8997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7627
 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):  0.621 Pa (0.00466 mm Hg)
  Log Koa (Koawin est  ): 7.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-006 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000386 
       Octanol/air (Koa) model:  0.000889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4544 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1444
      Log Koc:  3.160 

 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 = 0.942 (BCF = 8.746)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.0025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.828  hours
    Half-Life from Model Lake :      142.1  hours   (5.921 days)

 Removal In Wastewater Treatment:
    Total removal:              50.89  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.43  percent
    Total to Air:               49.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             1.26         1000       
   Water     62.2            900          1000       
   Soil      36.4            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 135 hr

    Click to predict properties on the Chemicalize site


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