ChemSpider 2D Image | Methyl 3,4,5-trimethoxybenzoate | C11H14O5

Methyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC11H14O5
  • Average mass226.226 Da
  • Monoisotopic mass226.084122 Da
  • ChemSpider ID15161

More details:






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

1916-07-0 [RN]
217-629-3 [EINECS]
3,4,5-Triméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, methyl ester [ACD/Index Name]
Methyl 3,4,5-trimethoxy benzoate
Methyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
Methyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
MFCD00008431 [MDL number]
[1916-07-0]
'1916-07-0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QFP1LSC7TK [DBID]
AF-684/30328043 [DBID]
AI3-21154 [DBID]
BRN 2218156 [DBID]
CCRIS 4693 [DBID]
M86006_ALDRICH [DBID]
NSC 16955 [DBID]
NSC16955 [DBID]
UNII:QFP1LSC7TK [DBID]
UNII-QFP1LSC7TK [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29944]
    • Safety:

      20/21/22 Novochemy [NC-29944]
      20/21/36/37/39 Novochemy [NC-29944]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11933
      GHS07; GHS09 Novochemy [NC-29944]
      H332; H403 Novochemy [NC-29944]
      Irritant SynQuest 2623-1-Y1, 63131
      P301+P310; P337+P313 Novochemy [NC-29944]
      Warning Novochemy [NC-29944]
      Xn Novochemy [NC-29944]
    • Target Organs:

      Intermediates TargetMol T0572
    • Bio Activity:

      Others TargetMol T0572
  • Gas Chromatography
    • Retention Index (Kovats):

      1628 (estimated with error: 89) NIST Spectra mainlib_291938, replib_70361, replib_236621
    • Retention Index (Normal Alkane):

      1669 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 1916070; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri
    • Retention Index (Linear):

      1678 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 1916070; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 274.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 115.2±18.2 °C
Index of Refraction: 1.494
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: 1.74
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.81
ACD/KOC (pH 5.5): 191.33
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.81
ACD/KOC (pH 7.4): 191.33
Polar Surface Area: 54 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 199.3±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00219  (Modified Grain method)
    MP  (exp database):  82-84 deg C
    BP  (exp database):  274-275 deg C
    Subcooled liquid VP: 0.00767 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):  2290
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-009  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -6.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2098
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9817  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9866
   Biowin6 (MITI Non-Linear Model):   0.9386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0328
 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):  1.02 Pa (0.00767 mm Hg)
  Log Koa (Koawin est  ): 7.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  1.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0797 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.1
      Log Koc:  2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.339E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.908  days   
  Kb Half-Life at pH 7:       1.640  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.331 (BCF = 2.144)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      91.95  hours   (3.831 days)
    Half-Life from Model Lake :       1129  hours   (47.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.502           5.34         1000       
   Water     44.8            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 587 hr




                    

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