ChemSpider 2D Image | Ethyl 5-{[4-(2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy}-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate | C28H24N2O6

Ethyl 5-{[4-(2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy}-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID1134915

More details:

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

1H-Benz[g]indole-3-carboxylic acid, 5-[[4-(2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]-1,2-dimethyl-, ethyl ester [ACD/Index Name]
5-{[4-(2,5-Dioxo-1-pyrrolidinyl)benzoyl]oxy}-1,2-diméthyl-1H-benzo[g]indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-{[4-(2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy}-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate [ACD/IUPAC Name]
Ethyl 5-{[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxy}-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate
Ethyl-5-{[4-(2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy}-1,2-dimethyl-1H-benzo[g]indol-3-carboxylat [German] [ACD/IUPAC Name]
374600-43-8 [RN]
ethyl 5-((4-(2,5-dioxopyrrolidin-1-yl)benzoyl)oxy)-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate
ethyl 5-({[4-(2,5-dioxopyrrolidin-1-yl)phenyl]carbonyl}oxy)-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate
ETHYL 5-[4-(2,5-DIOXOPYRROLIDIN-1-YL)BENZOYL]OXY-1,2-DIMETHYLBENZO[G]INDOLE-3-CARBOXYLATE
ethyl 8-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]carbonyloxy}-3,4-dimethyl-3-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,7,10,12-hexaene-5-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 773.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 112.6±3.0 kJ/mol
    Flash Point: 421.5±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 132.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 770.92
    ACD/KOC (pH 5.5): 4056.24
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 770.92
    ACD/KOC (pH 7.4): 4056.24
    Polar Surface Area: 95 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 361.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-017  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.03467
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9199
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4240
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 17.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  4.45E+004 
   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 =  33.5835 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.822 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    :  6.472E+004
      Log Koc:  4.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.472E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.449  days   
  Kb Half-Life at pH 7:      54.488  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.279 (BCF = 190.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+012  hours   (5.37E+010 days)
    Half-Life from Model Lake : 1.406E+013  hours   (5.858E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0852          7.64         1000       
   Water     12.9            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  2.23            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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