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Search term: MF = 'C_{21}H_{24}N_{2}O_{7}'
ChemSpider 2D Image | 2-[(4-Methylphenyl)amino]-2-oxoethyl N-(3,4,5-trimethoxybenzoyl)glycinate | C21H24N2O7

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

  • Molecular FormulaC21H24N2O7
  • Average mass416.424 Da
  • Monoisotopic mass416.158356 Da
  • ChemSpider ID1277835

More details:

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

2-[(4-Methylphenyl)amino]-2-oxoethyl N-(3,4,5-trimethoxybenzoyl)glycinate [ACD/IUPAC Name]
2-[(4-Methylphenyl)amino]-2-oxoethyl-N-(3,4,5-trimethoxybenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(3,4,5-trimethoxybenzoyl)-, 2-[(4-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-(3,4,5-Triméthoxybenzoyl)glycinate de 2-[(4-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
[N-(4-methylphenyl)carbamoyl]methyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate
2-oxo-2-(p-tolylamino)ethyl 2-(3,4,5-trimethoxybenzamido)acetate
446281-28-3 [RN]

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

ZINC01778967 [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: 598.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.0±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.02
ACD/KOC (pH 5.5): 193.93
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.02
ACD/KOC (pH 7.4): 193.93
Polar Surface Area: 112 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 332.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  110.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -14.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5942
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0615  (months      )
   Biowin4 (Primary Survey Model) :   4.0496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8468
   Biowin6 (MITI Non-Linear Model):   0.6536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7249
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 16.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  4.5E+003 
   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 = 112.1225 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 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    :  571.6
      Log Koc:  2.757 

 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 = 0.509 (BCF = 3.228)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+013  hours   (1.004E+012 days)
    Half-Life from Model Lake : 2.628E+014  hours   (1.095E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.19e-005       2.29         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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