ChemSpider 2D Image | 2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl N-(3,4,5-trimethoxybenzoyl)glycinate | C22H26N2O9

2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl N-(3,4,5-trimethoxybenzoyl)glycinate

  • Molecular FormulaC22H26N2O9
  • Average mass462.450 Da
  • Monoisotopic mass462.163818 Da
  • ChemSpider ID12254086

More details:

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

2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl N-(3,4,5-trimethoxybenzoyl)glycinate [ACD/IUPAC Name]
2-[(2,5-Dimethoxyphenyl)amino]-2-oxoethyl-N-(3,4,5-trimethoxybenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(3,4,5-trimethoxybenzoyl)-, 2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-(3,4,5-Triméthoxybenzoyl)glycinate de 2-[(2,5-diméthoxyphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
[N-(2,5-dimethoxyphenyl)carbamoyl]methyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate
2-((2,5-dimethoxyphenyl)amino)-2-oxoethyl 2-(3,4,5-trimethoxybenzamido)acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.5±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.54
ACD/KOC (pH 5.5): 161.55
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.54
ACD/KOC (pH 7.4): 161.54
Polar Surface Area: 131 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 363.8±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  366.3
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7814
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9184  (months      )
   Biowin4 (Primary Survey Model) :   4.2059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0514
   Biowin6 (MITI Non-Linear Model):   0.8268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0608
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 17.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.6E+005 
   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 = 211.9559 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3529
      Log Koc:  3.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.584  days   
  Kb Half-Life at pH 7:     155.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.02E+015  hours   (3.341E+014 days)
    Half-Life from Model Lake : 8.749E+016  hours   (3.645E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.4e-006        1.21         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement