ChemSpider 2D Image | N-Methyl-N-[(2E)-3-(4-pyridinyl)-2-propenoyl]glycine | C11H12N2O3

N-Methyl-N-[(2E)-3-(4-pyridinyl)-2-propenoyl]glycine

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID4948676

  • Double-bond stereo - Double-bond stereo

More details:

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

Glycine, N-methyl-N-[(2E)-1-oxo-3-(4-pyridinyl)-2-propen-1-yl]- [ACD/Index Name]
N-Methyl-N-[(2E)-3-(4-pyridinyl)-2-propenoyl]glycin [German] [ACD/IUPAC Name]
N-Methyl-N-[(2E)-3-(4-pyridinyl)-2-propenoyl]glycine [ACD/IUPAC Name]
N-Méthyl-N-[(2E)-3-(4-pyridinyl)-2-propenoyl]glycine [French] [ACD/IUPAC Name]
148332-68-7 [RN]
2-(N-Methyl-3-(pyridin-4-yl)acrylamido)acetic acid
4-Pyridylacrylsarcosine
Glycine, N-methyl-N-(1-oxo-3-(4-pyridinyl)-2-propenyl)-
Glycine,N-methyl-N-[1-oxo-3-(4-pyridinyl)-2-propen-1-yl]-
pyridin-4-ylacrylsarcosine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.8±25.9 °C
Index of Refraction: 1.607
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 172.2±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  1735
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -13.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.8289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8087  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.2167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5137
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 13.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0375 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.6975 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.288 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.078 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.73
      Log Koc:  1.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.518E+012  hours   (1.466E+011 days)
    Half-Life from Model Lake : 3.837E+013  hours   (1.599E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       6.22e-009       5.26         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

Click to predict properties on the Chemicalize site


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