ChemSpider 2D Image | ETHYL 4-[3-(1H-INDOL-3-YL)PROPANAMIDO]BENZOATE | C20H20N2O3

ETHYL 4-[3-(1H-INDOL-3-YL)PROPANAMIDO]BENZOATE

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID3475755

More details:

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

4-{[3-(1H-Indol-3-yl)propanoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[3-(1H-indol-3-yl)-1-oxopropyl]amino]-, ethyl ester [ACD/Index Name]
ETHYL 4-[3-(1H-INDOL-3-YL)PROPANAMIDO]BENZOATE
Ethyl 4-{[3-(1H-indol-3-yl)propanoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[3-(1H-indol-3-yl)propanoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(3-1H-Indol-3-yl-propionylamino)-benzoic acid ethyl ester

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

ChemDiv3_000667 [DBID]
EU-0000916 [DBID]
ZINC01513789 [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: 610.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.9±28.7 °C
Index of Refraction: 1.659
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.08
ACD/KOC (pH 5.5): 3313.17
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.08
ACD/KOC (pH 7.4): 3313.17
Polar Surface Area: 71 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 266.6±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-009 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):  2.443
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0264
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2992
   Biowin6 (MITI Non-Linear Model):   0.1173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5682
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  7.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1797 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+004
      Log Koc:  4.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.443 (BCF = 277.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+012  hours   (4.811E+010 days)
    Half-Life from Model Lake :  1.26E+013  hours   (5.248E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.84e-006       1.22         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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