ChemSpider 2D Image | Ethyl (3-formyl-indol-1-yl)acetate | C13H13NO3

Ethyl (3-formyl-indol-1-yl)acetate

  • Molecular FormulaC13H13NO3
  • Average mass231.247 Da
  • Monoisotopic mass231.089539 Da
  • ChemSpider ID701308

More details:

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

(3-Formyl-1H-indol-1-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-1-acetic acid, 3-formyl-, ethyl ester [ACD/Index Name]
27065-94-7 [RN]
Ethyl (3-formyl-1H-indol-1-yl)acetate [ACD/IUPAC Name]
Ethyl (3-formyl-indol-1-yl)acetate
Ethyl 2-(3-formyl-1H-indol-1-yl)acetate
ethyl 2-(3-formylindol-1-yl)acetate
Ethyl-(3-formyl-1H-indol-1-yl)acetat [German] [ACD/IUPAC Name]
(3-Formyl-indol-1-yl)acetic acid ethyl ester
(3-Formyl-indol-1-yl)-acetic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02881700 [DBID]
MFCD00717225 [DBID]
MLS000067590 [DBID]
SMR000115819 [DBID]
ZINC00309060 [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: 397.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.2±22.3 °C
    Index of Refraction: 1.570
    Molar Refractivity: 64.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.33
    ACD/KOC (pH 5.5): 464.40
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.33
    ACD/KOC (pH 7.4): 464.40
    Polar Surface Area: 48 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 195.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-006  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  294.3
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.403E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0963
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9196
   Biowin6 (MITI Non-Linear Model):   0.9254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6258
 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):  0.00927 Pa (6.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000324 
       Octanol/air (Koa) model:  0.00902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9418 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.1
      Log Koc:  2.505 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.110 (BCF = 12.89)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.975E+006  hours   (2.49E+005 days)
    Half-Life from Model Lake : 6.519E+007  hours   (2.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00275         2.65         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 738 hr

    Click to predict properties on the Chemicalize site


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