ChemSpider 2D Image | Ethyl 2,3-dimethyl-1H-indole-5-carboxylate | C13H15NO2

Ethyl 2,3-dimethyl-1H-indole-5-carboxylate

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID532388

More details:

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

1H-Indole-5-carboxylic acid, 2,3-dimethyl-, ethyl ester [ACD/Index Name]
2,3-Diméthyl-1H-indole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2,3-Dimethyl-1H-indole-5-carboxylic acid ethyl ester
Ethyl 2,3-dimethyl-1H-indole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2,3-dimethyl-1H-indol-5-carboxylat [German] [ACD/IUPAC Name]
[21523-62-6] [RN]
2,3-Dimethyl-1 H -indole-5-carboxylic acid ethyl e
2,3-Dimethyl-1 H -indole-5-carboxylic acid ethyl ester
2,3-dimethyl-1 h-indole-5-carboxylic acid ethyl ester
2,3-dimethyl-1h-indole-5-carboxylic acid ethyl ester(wx618346)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06489179 [DBID]
BIM-0018462.P001 [DBID]
CBMicro_018317 [DBID]
MLS000527700 [DBID]
SMR000120274 [DBID]
ZINC03894646 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 369.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.3±26.5 °C
Index of Refraction: 1.600
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 721.72
ACD/KOC (pH 5.5): 3869.23
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 721.72
ACD/KOC (pH 7.4): 3869.23
Polar Surface Area: 42 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 188.8±3.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  38.28
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-009  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9276
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5669
   Biowin6 (MITI Non-Linear Model):   0.5308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0755
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1449 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2353
      Log Koc:  3.372 

 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 = 1.976 (BCF = 94.69)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.44E+004  hours   (2684 days)
    Half-Life from Model Lake : 7.027E+005  hours   (2.928E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0454          1.9          1000       
   Water     15.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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