ChemSpider 2D Image | 4-Formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate | C18H18O7

4-Formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC18H18O7
  • Average mass346.331 Da
  • Monoisotopic mass346.105255 Da
  • ChemSpider ID643666

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

276-269-5 [EINECS]
3,4,5-Triméthoxybenzoate de 4-formyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-Formyl-2-methoxyphenyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
4-Formyl-2-methoxyphenyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
71989-95-2 [RN]
Benzoic acid, 3,4,5-trimethoxy-, 4-formyl-2-methoxyphenyl ester [ACD/Index Name]
(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
071989-95-2 [RN]
4-FORMYL-2-METHOXYPHENYL3,4,5-TRIMETHOXYBENZOATE
4-FORMYL-2-METHOXYPHENYL-3,4,5-TRIMETHOXYBENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009224.P001 [DBID]
CBMicro_009000 [DBID]
MFCD00118266 [DBID]
ZINC00159143 [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: 481.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 211.7±26.8 °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: 3.43
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.46
    ACD/KOC (pH 5.5): 1112.21
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.46
    ACD/KOC (pH 7.4): 1112.21
    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) =  2.35

 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):  63.66
       log Kow used: 2.35 (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]:  1.267E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      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  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6769 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 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 :  4.850E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.654  days   
  Kb Half-Life at pH 7:      16.542  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.113 (BCF = 12.96)
       log Kow used: 2.35 (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:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       8.6e-006        2.24         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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