ChemSpider 2D Image | Ethyl 5-[(2,2-dimethylpropanoyl)oxy]-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate | C22H25NO4

Ethyl 5-[(2,2-dimethylpropanoyl)oxy]-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate

  • Molecular FormulaC22H25NO4
  • Average mass367.438 Da
  • Monoisotopic mass367.178345 Da
  • ChemSpider ID1465714

More details:

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

1H-Benz[g]indole-3-carboxylic acid, 5-(2,2-dimethyl-1-oxopropoxy)-1,2-dimethyl-, ethyl ester [ACD/Index Name]
5-[(2,2-Diméthylpropanoyl)oxy]-1,2-diméthyl-1H-benzo[g]indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(2,2-dimethylpropanoyl)oxy]-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(2,2-dimethylpropanoyl)oxy]-1,2-dimethyl-1H-benzo[g]indol-3-carboxylat [German] [ACD/IUPAC Name]
373377-08-3 [RN]
ethyl 1,2-dimethyl-5-(pivaloyloxy)-1H-benzo[g]indole-3-carboxylate
ethyl 5-(2,2-dimethylpropanoyloxy)-1,2-dimethylbenzo[g]indole-3-carboxylate

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

EU-0004368 [DBID]
ZINC02280018 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.7±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 104.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4966.20
    ACD/KOC (pH 5.5): 15388.87
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 4966.20
    ACD/KOC (pH 7.4): 15388.87
    Polar Surface Area: 58 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 37.9±7.0 dyne/cm
    Molar Volume: 319.6±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-007 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):  0.00609
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -7.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7917
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.2048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3752
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  4.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2696 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.479E+004
      Log Koc:  4.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.009E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.507  days   
  Kb Half-Life at pH 7:       2.177  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.620 (BCF = 4171)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+006  hours   (9.543E+004 days)
    Half-Life from Model Lake : 2.499E+007  hours   (1.041E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0101          13.3         1000       
   Water     4.94            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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