ChemSpider 2D Image | 2-{[2-(Ethylamino)-2-oxoethyl]amino}-2-oxoethyl 2-[(2,2-dimethylpropanoyl)amino]-4,5-dimethoxybenzoate | C20H29N3O7

2-{[2-(Ethylamino)-2-oxoethyl]amino}-2-oxoethyl 2-[(2,2-dimethylpropanoyl)amino]-4,5-dimethoxybenzoate

  • Molecular FormulaC20H29N3O7
  • Average mass423.460 Da
  • Monoisotopic mass423.200562 Da
  • ChemSpider ID10990582

More details:

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

2-[(2,2-Diméthylpropanoyl)amino]-4,5-diméthoxybenzoate de 2-{[2-(éthylamino)-2-oxoéthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[2-(Ethylamino)-2-oxoethyl]amino}-2-oxoethyl 2-[(2,2-dimethylpropanoyl)amino]-4,5-dimethoxybenzoate [ACD/IUPAC Name]
2-{[2-(Ethylamino)-2-oxoethyl]amino}-2-oxoethyl-2-[(2,2-dimethylpropanoyl)amino]-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-[(2,2-dimethyl-1-oxopropyl)amino]-4,5-dimethoxy-, 2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 747.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 405.7±32.9 °C
Index of Refraction: 1.536
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 204.74
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.89
ACD/KOC (pH 7.4): 204.73
Polar Surface Area: 132 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 352.4±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-016  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  149.1
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69730 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -18.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4305
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9126  (months      )
   Biowin4 (Primary Survey Model) :   4.0828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8012
   Biowin6 (MITI Non-Linear Model):   0.5235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2642
 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):  9.55E-011 Pa (7.16E-013 mm Hg)
  Log Koa (Koawin est  ): 19.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+004 
       Octanol/air (Koa) model:  1.3E+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 =  60.5312 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 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    :  689.7
      Log Koc:  2.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.098  days   
  Kb Half-Life at pH 7:       1.262  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.352 (BCF = 2.248)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+017  hours   (4.648E+015 days)
    Half-Life from Model Lake : 1.217E+018  hours   (5.071E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.82e-007       4.24         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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