ChemSpider 2D Image | N-(4-methoxycinnamoyl)glycine | C12H13NO4

N-(4-methoxycinnamoyl)glycine

  • Molecular FormulaC12H13NO4
  • Average mass235.236 Da
  • Monoisotopic mass235.084457 Da
  • ChemSpider ID12249715

  • Double-bond stereo - Double-bond stereo

More details:

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

Glycine, N-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
N-(4-methoxycinnamoyl)glycine
N-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]glycin [German] [ACD/IUPAC Name]
N-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]glycine [ACD/IUPAC Name]
N-[(2E)-3-(4-Méthoxyphényl)-2-propenoyl]glycine [French] [ACD/IUPAC Name]
N-[(2E)-3-(4-Methoxyphenyl)prop-2-enoyl]glycine
(E)-2-(3-(4-methoxyphenyl)acrylamido)acetic acid
[3-(4-Methoxy-phenyl)-acryloylamino]-acetic acid
[3-(4-METHOXYPHENYL)PROP-2-ENAMIDO]ACETIC ACID
100192-91-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 540.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 280.6±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): -1.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 188.0±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  3672
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -12.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0503
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9316  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6104
   Biowin6 (MITI Non-Linear Model):   0.5160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0506
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000124 Pa (9.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6788 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.3388 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.452 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): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.53
      Log Koc:  1.608 

 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: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.764E+011  hours   (7.351E+009 days)
    Half-Life from Model Lake : 1.925E+012  hours   (8.019E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.47e-007       4.32         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 612 hr

    Click to predict properties on the Chemicalize site


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