ChemSpider 2D Image | Methyl 2-formyl-3,5-dimethoxybenzoate | C11H12O5

Methyl 2-formyl-3,5-dimethoxybenzoate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID599809

More details:

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

2-Formyl-3,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
52344-93-1 [RN]
Benzoic acid, 2-formyl-3,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-formyl-3,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-formyl-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-formyl-3,5-dimethoxy-benzoic acid methyl ester
METHYL2-FORMYL-3,5-DIMETHOXYBENZOATE
METHYL-2-FORMYL-3,5-DIMETHOXYBENZOATE

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

MFCD01321304 [DBID]
474649_ALDRICH [DBID]
ZINC00057100 [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: 370.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 210.2±15.9 °C
    Index of Refraction: 1.534
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.44
    ACD/KOC (pH 5.5): 211.55
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.44
    ACD/KOC (pH 7.4): 211.55
    Polar Surface Area: 62 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 187.0±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.00058 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):  1139
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3591.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-010  atm-m3/mole
   Group Method:   6.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3634
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7500  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2084
   Biowin6 (MITI Non-Linear Model):   0.9850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0570
 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):  0.0773 Pa (0.00058 mm Hg)
  Log Koa (Koawin est  ): 9.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.0752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0283 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.876  days   
  Kb Half-Life at pH 7:       1.721  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.615 (BCF = 4.117)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.394E+004  hours   (580.8 days)
    Half-Life from Model Lake : 1.522E+005  hours   (6341 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.272           7.13         1000       
   Water     33.7            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0981          8.1e+003     0          
     Persistence Time: 875 hr

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