ChemSpider 2D Image | Methyl N-2-pyridinyl-N-(3,4,5-trimethoxybenzoyl)-beta-alaninate | C19H22N2O6

Methyl N-2-pyridinyl-N-(3,4,5-trimethoxybenzoyl)-β-alaninate

  • Molecular FormulaC19H22N2O6
  • Average mass374.388 Da
  • Monoisotopic mass374.147797 Da
  • ChemSpider ID2166316

More details:

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

3-[Pyridin-2-yl-(3,4,5-trimethoxy-benzoyl)-amino]-propionic acid methyl ester
Methyl N-2-pyridinyl-N-(3,4,5-trimethoxybenzoyl)-β-alaninate [ACD/IUPAC Name]
Methyl-N-2-pyridinyl-N-(3,4,5-trimethoxybenzoyl)-β-alaninat [German] [ACD/IUPAC Name]
N-2-Pyridinyl-N-(3,4,5-triméthoxybenzoyl)-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-2-pyridinyl-N-(3,4,5-trimethoxybenzoyl)-, methyl ester [ACD/Index Name]
371232-44-9 [RN]
methyl 3-(3,4,5-trimethoxy-N-(pyridin-2-yl)benzamido)propanoate
methyl 3-[N-(2-pyridyl)(3,4,5-trimethoxyphenyl)carbonylamino]propanoate
methyl 3-[pyridin-2-yl-(3,4,5-trimethoxybenzoyl)amino]propanoate
MFCD02636698

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

BAS 03772981 [DBID]
MLS000526001 [DBID]
SMR000116475 [DBID]
ZINC01802521 [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: 547.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.61
    ACD/KOC (pH 5.5): 213.48
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.63
    ACD/KOC (pH 7.4): 213.78
    Polar Surface Area: 87 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 305.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-010  (Modified Grain method)
    Subcooled liquid VP: 5.85E-008 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):  62.33
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.525E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -15.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1948
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0693  (months      )
   Biowin4 (Primary Survey Model) :   3.9546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7707
   Biowin6 (MITI Non-Linear Model):   0.5536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7763
 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):  7.8E-006 Pa (5.85E-008 mm Hg)
  Log Koa (Koawin est  ): 17.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  4.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5977 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.4
      Log Koc:  2.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.967 (BCF = 9.271)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.294E+013  hours   (2.206E+012 days)
    Half-Life from Model Lake : 5.775E+014  hours   (2.406E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.06e-009       2.66         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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