ChemSpider 2D Image | ethyl 5-(2-ethoxy-2-oxo-ethoxy)-1,2-dimethyl-benzo[g]indole-3-carboxylate | C21H23NO5

ethyl 5-(2-ethoxy-2-oxo-ethoxy)-1,2-dimethyl-benzo[g]indole-3-carboxylate

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID892107

More details:






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

1H-Benz[g]indole-3-carboxylic acid, 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-, ethyl ester
634593-64-9 [RN]
AC1LK6YG
AGN-PC-0JZOZ8
AKOS001693251
C21H23NO5
ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethyl-1H-benzo[g]indole-3-carboxylate
ethyl 5-(2-ethoxy-2-oxoethoxy)-1,2-dimethylbenzo[g]indole-3-carboxylate
MolPort-000-784-486
Oprea1_200993
More...

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

AE-848/13424351 [DBID]
ZINC00709111 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 100.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 843.13
ACD/KOC (pH 5.5): 4324.71
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 843.13
ACD/KOC (pH 7.4): 4324.71
Polar Surface Area: 67 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 306.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.03129
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -9.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1066
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7278
   Biowin6 (MITI Non-Linear Model):   0.5819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3481
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1008 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.859E+004
      Log Koc:  4.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.243E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.891  days   
  Kb Half-Life at pH 7:      18.906  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.969 (BCF = 930.1)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.893E+007  hours   (2.039E+006 days)
    Half-Life from Model Lake : 5.337E+008  hours   (2.224E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00126         3.94         1000       
   Water     9.22            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.08e+003 hr




                    

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