ChemSpider 2D Image | 1,2,3,5-Tetramethoxybenzene | C10H14O4

1,2,3,5-Tetramethoxybenzene

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID190858

More details:






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

1,2,3,5-Tetramethoxybenzene [ACD/IUPAC Name]
1,2,3,5-Tétraméthoxybenzène [French] [ACD/IUPAC Name]
1,2,3,5-Tetramethoxybenzol [German] [ACD/IUPAC Name]
5333-45-9 [RN]
Benzene, 1,2,3,5-tetramethoxy- [ACD/Index Name]
MFCD00017154 [MDL number]
"1,2,3,5-TETRAMETHOXYBENZENE"
[5333-45-9]
http://en.atomaxchem.com/5333-45-9.html
methyl 2,3,5-trimethoxyphenyl ether

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

565024_ALDRICH [DBID]
NSC2408 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 111.6±32.8 °C
Index of Refraction: 1.483
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.88
ACD/KOC (pH 5.5): 166.18
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.88
ACD/KOC (pH 7.4): 166.18
Polar Surface Area: 37 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 185.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00485  (Modified Grain method)
    Subcooled liquid VP: 0.0108 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):  1980
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-008  atm-m3/mole
   Group Method:   2.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -5.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1808
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9214
   Biowin6 (MITI Non-Linear Model):   0.9177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0390
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 7.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  3.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.000277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3184 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): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  855.6
      Log Koc:  2.932 

 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 = 3.314)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.789  hours
    Half-Life from Model Lake :      137.6  hours   (5.732 days)

 Removal In Wastewater Treatment:
    Total removal:              49.21  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               48.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            1.26         1000       
   Water     77.5            900          1000       
   Soil      20.9            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 109 hr




                    

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