ChemSpider 2D Image | 3,4-Dimethoxybenzoic anhydride | C18H18O7

3,4-Dimethoxybenzoic anhydride

  • Molecular FormulaC18H18O7
  • Average mass346.331 Da
  • Monoisotopic mass346.105255 Da
  • ChemSpider ID10544134

More details:

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

24824-54-2 [RN]
3,4-Dimethoxybenzoesäureanhydrid [German] [ACD/IUPAC Name]
3,4-dimethoxybenzoic acid anhydride
3,4-Dimethoxybenzoic anhydride [ACD/IUPAC Name]
3,4-dimoethoxy-benzoid acid-anhydride
Anhydride 3,4-diméthoxybenzoïque [French] [ACD/IUPAC Name]
2-Aminobenzoic 3,4-dimethoxybenzoic anhydride [ACD/IUPAC Name]
3,4-Dimethoxybenzoic acid anhydride|Veratric anhydride
3,4-DIMETHOXYBENZOYL 3,4-DIMETHOXYBENZOATE
MFCD00017158 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 516.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 227.8±30.2 °C
Index of Refraction: 1.547
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.12
ACD/KOC (pH 5.5): 605.79
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.12
ACD/KOC (pH 7.4): 605.79
Polar Surface Area: 80 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 282.8±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-007  (Modified Grain method)
    Subcooled liquid VP: 7.01E-006 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):  268.1
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.085E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1103
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2013  (months      )
   Biowin4 (Primary Survey Model) :   3.6565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5137
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6573
 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):  0.000935 Pa (7.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00321 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2317 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.187E+004  L/mol-sec
  Kb Half-Life at pH 8:      58.367  seconds
  Kb Half-Life at pH 7:       9.728  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.550 (BCF = 3.545)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.372E+007  hours   (2.655E+006 days)
    Half-Life from Model Lake : 6.951E+008  hours   (2.896E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000169        6.9          1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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