ChemSpider 2D Image | N-{(2E)-3-(2-Methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-2-propenoyl}glycine | C22H24N2O8

N-{(2E)-3-(2-Methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-2-propenoyl}glycine

  • Molecular FormulaC22H24N2O8
  • Average mass444.435 Da
  • Monoisotopic mass444.153259 Da
  • ChemSpider ID4662394

  • Double-bond stereo - Double-bond stereo

More details:

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

Glycine, N-[(2E)-3-(2-methoxyphenyl)-1-oxo-2-[(3,4,5-trimethoxybenzoyl)amino]-2-propen-1-yl]- [ACD/Index Name]
N-{(2E)-3-(2-Methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-2-propenoyl}glycin [German] [ACD/IUPAC Name]
N-{(2E)-3-(2-Methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-2-propenoyl}glycine [ACD/IUPAC Name]
N-{(2E)-3-(2-Méthoxyphényl)-2-[(3,4,5-triméthoxybenzoyl)amino]-2-propenoyl}glycine [French] [ACD/IUPAC Name]

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

BAS 01859853 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 786.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.0±3.0 kJ/mol
Flash Point: 429.6±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 344.5±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-013 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):  53.71
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1984.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -18.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5566
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2407  (months      )
   Biowin4 (Primary Survey Model) :   4.3114  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7118
   Biowin6 (MITI Non-Linear Model):   0.2992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3392
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 20.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  7.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6455 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3027
      Log Koc:  3.481 

 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: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+017  hours   (1.118E+016 days)
    Half-Life from Model Lake : 2.927E+018  hours   (1.22E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.33e-007       1.58         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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