ChemSpider 2D Image | Ethyl 5-(isobutyryloxy)-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate | C21H23NO4

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

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID1106224

More details:






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

1H-Benz[g]indole-3-carboxylic acid, 1,2-dimethyl-5-(2-methyl-1-oxopropoxy)-, ethyl ester [ACD/Index Name]
5-(Isobutyryloxy)-1,2-diméthyl-1H-benzo[g]indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(isobutyryloxy)-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(isobutyryloxy)-1,2-dimethyl-1H-benzo[g]indol-3-carboxylat [German] [ACD/IUPAC Name]
443320-73-8 [RN]
C21H23NO4
ethyl 1,2-dimethyl-5-(2-methylpropanoyloxy)benzo[g]indole-3-carboxylate
ethyl 1,2-dimethyl-5-[(2-methylpropanoyl)oxy]-1H-benzo[g]indole-3-carboxylate

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

EU-0080534 [DBID]
ZINC01148624 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 513.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.6±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1399.02
ACD/KOC (pH 5.5): 6214.12
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1399.02
ACD/KOC (pH 7.4): 6214.12
Polar Surface Area: 58 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 299.0±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  0.01808
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9823
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.1870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1273
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  2.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7037 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.792E+004
      Log Koc:  4.579 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.101E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.725  days   
  Kb Half-Life at pH 7:     157.249  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.271 (BCF = 1867)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.983E+006  hours   (1.243E+005 days)
    Half-Life from Model Lake : 3.254E+007  hours   (1.356E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.00683         13           1000       
   Water     7.37            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  23.8            8.1e+003     0          
     Persistence Time: 2.35e+003 hr




                    

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