ChemSpider 2D Image | Methyl 3,4,5-trimethoxy-2-(propionylamino)benzoate | C14H19NO6

Methyl 3,4,5-trimethoxy-2-(propionylamino)benzoate

  • Molecular FormulaC14H19NO6
  • Average mass297.304 Da
  • Monoisotopic mass297.121246 Da
  • ChemSpider ID4459031

More details:

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

3,4,5-Triméthoxy-2-(propionylamino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-2-[(1-oxopropyl)amino]-, methyl ester [ACD/Index Name]
Methyl 3,4,5-trimethoxy-2-(propionylamino)benzoate [ACD/IUPAC Name]
Methyl-3,4,5-trimethoxy-2-(propionylamino)benzoat [German] [ACD/IUPAC Name]
728029-76-3 [RN]
Benzoic acid, 3,4,5-trimethoxy-2-propionylamino-, methyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 3,4,5-trimethoxy-2-(propanoylamino)benzoate
methyl 3,4,5-trimethoxy-2-propanamidobenzoate
MFCD06016755

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

A3866/0164263 [DBID]
ZINC04727611 [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: 451.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.38
ACD/KOC (pH 5.5): 279.68
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.38
ACD/KOC (pH 7.4): 279.68
Polar Surface Area: 83 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 248.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  1284
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  741.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.611E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3861
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4538  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9434
   Biowin6 (MITI Non-Linear Model):   0.8687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5068
 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):  0.000131 Pa (9.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  8.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6729 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.41
      Log Koc:  1.774 

 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 = 0.198 (BCF = 1.579)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.262E+010  hours   (3.859E+009 days)
    Half-Life from Model Lake :  1.01E+012  hours   (4.21E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.89e-007       9.28         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement