ChemSpider 2D Image | 4-Formyl-2,6-dimethoxyphenyl 3,4-dimethoxybenzoate | C18H18O7

4-Formyl-2,6-dimethoxyphenyl 3,4-dimethoxybenzoate

  • Molecular FormulaC18H18O7
  • Average mass346.331 Da
  • Monoisotopic mass346.105255 Da
  • ChemSpider ID716438

More details:

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

3,4-Diméthoxybenzoate de 4-formyl-2,6-diméthoxyphényle [French] [ACD/IUPAC Name]
4-Formyl-2,6-dimethoxyphenyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
4-Formyl-2,6-dimethoxyphenyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 4-formyl-2,6-dimethoxyphenyl ester [ACD/Index Name]
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
444079-21-4 [RN]
AC1LGELJ
AG-C-03258
AGN-PC-0JWJHJ
CTK6J5910
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/41081219 [DBID]
ZINC00336159 [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: 549.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 242.8±30.2 °C
    Index of Refraction: 1.565
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.33
    ACD/KOC (pH 5.5): 1473.48
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.33
    ACD/KOC (pH 7.4): 1473.48
    Polar Surface Area: 80 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 280.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  41.72
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5691
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3639  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2606
   Biowin6 (MITI Non-Linear Model):   0.9755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0471
 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):  9.2E-005 Pa (6.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  5.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5098 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1762
      Log Koc:  3.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.715E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.955  days   
  Kb Half-Life at pH 7:      29.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.278 (BCF = 18.97)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+009  hours   (1.158E+008 days)
    Half-Life from Model Lake : 3.032E+010  hours   (1.263E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       8.17e-006       2.05         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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