ChemSpider 2D Image | Methyl N-(3,4-dimethoxybenzoyl)glycinate | C12H15NO5

Methyl N-(3,4-dimethoxybenzoyl)glycinate

  • Molecular FormulaC12H15NO5
  • Average mass253.251 Da
  • Monoisotopic mass253.095016 Da
  • ChemSpider ID456640

More details:

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

Glycine, N-(3,4-dimethoxybenzoyl)-, methyl ester [ACD/Index Name]
Methyl N-(3,4-dimethoxybenzoyl)glycinate [ACD/IUPAC Name]
Methyl-N-(3,4-dimethoxybenzoyl)glycinat [German] [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzoyl)glycinate de méthyle [French] [ACD/IUPAC Name]
(3,4-Dimethoxy-benzoylamino)-acetic acid methyl ester
72719-18-7 [RN]
Glycin, N-(3,4-dimethoxybenzoyl), methyl ester
glycine, N-(3,4-dimethoxybenzoyl), methyl ester
Methyl 2-(3,4-dimethoxybenzamido)acetate
methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 380.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.0±27.9 °C
    Index of Refraction: 1.512
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.99
    ACD/KOC (pH 5.5): 57.01
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 57.01
    Polar Surface Area: 74 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 214.3±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-007  (Modified Grain method)
    Subcooled liquid VP: 7.18E-006 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):  1.055e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6874.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.887E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2751
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6093  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8948
   Biowin6 (MITI Non-Linear Model):   0.8849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2971
 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):  0.000957 Pa (7.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5206 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.32
      Log Koc:  1.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.181  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+009  hours   (4.805E+007 days)
    Half-Life from Model Lake : 1.258E+010  hours   (5.242E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.26e-005       10.1         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

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