ChemSpider 2D Image | Ethyl 5-acetoxy-1,2-dimethyl-1H-indole-3-carboxylate | C15H17NO4

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

  • Molecular FormulaC15H17NO4
  • Average mass275.300 Da
  • Monoisotopic mass275.115753 Da
  • ChemSpider ID158027

More details:

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

1H-Indole-3-carboxylic acid, 5-(acetyloxy)-1,2-dimethyl-, ethyl ester [ACD/Index Name]
40945-79-7 [RN]
485849 [Beilstein]
5-Acétoxy-1,2-diméthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Acetoxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester
Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate
Ethyl 5-acetoxy-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-acetoxy-1,2-dimethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
T56 BNJ B1 C1 DVO2 GOV1 [WLN]
[40945-79-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00444672 [DBID]
MLS000527474 [DBID]
SMR000117948 [DBID]
ZINC00365889 [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: 414.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.2±27.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 74.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.12
    ACD/KOC (pH 5.5): 1072.01
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.12
    ACD/KOC (pH 7.4): 1072.01
    Polar Surface Area: 58 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 38.5±7.0 dyne/cm
    Molar Volume: 232.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 5.84E-005 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):  40.52
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -7.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0195
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6973
   Biowin6 (MITI Non-Linear Model):   0.6515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3090
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00779 Pa (5.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.00328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7871 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1075
      Log Koc:  3.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.344E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.970  days   
  Kb Half-Life at pH 7:      59.704  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.666 (BCF = 46.33)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+005  hours   (1.883E+004 days)
    Half-Life from Model Lake : 4.929E+006  hours   (2.054E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0347          3.84         1000       
   Water     17.5            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.334           3.24e+003    0          
     Persistence Time: 730 hr

    Click to predict properties on the Chemicalize site


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