ChemSpider 2D Image | Ethyl 1-benzyl-5-[3-(2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]-2-methyl-1H-indole-3-carboxylate | C25H27N3O6

Ethyl 1-benzyl-5-[3-(2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]-2-methyl-1H-indole-3-carboxylate

  • Molecular FormulaC25H27N3O6
  • Average mass465.498 Da
  • Monoisotopic mass465.189972 Da
  • ChemSpider ID2215412

More details:

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

1-Benzyl-5-[3-(2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 5-[3-(2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]-2-methyl-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-benzyl-5-[3-(2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl 1-benzyl-5-[3-(2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]-2-methyl-1H-indole-3-carboxylate
Ethyl-1-benzyl-5-[3-(2,5-dioxo-1-imidazolidinyl)-2-hydroxypropoxy]-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-Benzyl-5-[3-(2,5-dioxo-imidazolidin-1-yl)-2-hydroxy-propoxy]-2-methyl-1H-indole-3-carboxylic acid ethyl ester

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

MLS000089033 [DBID]
SMR000073363 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 124.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.87
ACD/KOC (pH 5.5): 1542.86
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 182.20
ACD/KOC (pH 7.4): 1406.50
Polar Surface Area: 110 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 347.2±7.0 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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-020  (Modified Grain method)
    Subcooled liquid VP: 3.3E-017 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):  3.639
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -18.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1735
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1966
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1069
 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):  4.4E-015 Pa (3.3E-017 mm Hg)
  Log Koa (Koawin est  ): 21.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+008 
       Octanol/air (Koa) model:  2.04E+009 
   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 = 233.5454 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  7621
      Log Koc:  3.882 

 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 = 0.917 (BCF = 8.255)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.915E+017  hours   (2.048E+016 days)
    Half-Life from Model Lake : 5.362E+018  hours   (2.234E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00128         1.1          1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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