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Search term: MF = 'C_{20}H_{22}O_{9}'
ChemSpider 2D Image | MFCD00017155 | C20H22O9

MFCD00017155

  • Molecular FormulaC20H22O9
  • Average mass406.383 Da
  • Monoisotopic mass406.126373 Da
  • ChemSpider ID66990

More details:

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

1719-88-6 [RN]
217-010-8 [EINECS]
3,4,5-Trimethoxybenzoesäureanhydrid [German] [ACD/IUPAC Name]
3,4,5-TRIMETHOXYBENZOIC ANHYDRIDE [ACD/IUPAC Name]
Anhydride 3,4,5-triméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, anhydride
MFCD00017155
(3,4,5-trimethoxybenzoyl) 3,4,5-trimethoxybenzoate
[1719-88-6] [RN]
3,3',4,4',5,5'-hexamethoxybenzoic anhydride
More...

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

1719-88-6,29970-22-7 [DBID]
1719-88-629970-22-7 [DBID]
NSC40557 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 249.9±30.2 °C
Index of Refraction: 1.536
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.29
ACD/KOC (pH 5.5): 607.17
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.29
ACD/KOC (pH 7.4): 607.17
Polar Surface Area: 99 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 330.8±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-009  (Modified Grain method)
    Subcooled liquid VP: 4.82E-007 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):  194.7
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -11.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3455
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9524  (months      )
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7098
   Biowin6 (MITI Non-Linear Model):   0.3378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0450
 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):  6.43E-005 Pa (4.82E-007 mm Hg)
  Log Koa (Koawin est  ): 12.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0467 
       Octanol/air (Koa) model:  2.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.9154 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.206E+004
      Log Koc:  4.344 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.121E+004  L/mol-sec
  Kb Half-Life at pH 8:      32.671  seconds
  Kb Half-Life at pH 7:       5.445  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.343 (BCF = 2.204)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.97E+010  hours   (8.21E+008 days)
    Half-Life from Model Lake :  2.15E+011  hours   (8.956E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.91e-006       1.44         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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