ChemSpider 2D Image | NL3528000 | C12H13NO2

NL3528000

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID12523

More details:

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

1H-Indol-3-ylacétate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, ethyl ester [ACD/Index Name]
212-296-0 [EINECS]
3-[(Ethoxycarbonyl)methyl]indole
778-82-5 [RN]
AA ethyl ester
Ethyl 1H-indol-3-ylacetate [ACD/IUPAC Name]
Ethyl 1H-indole-3-acetate
ethyl 2-(1H-indol-3-yl)acetate
Ethyl 2-(indol-3-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AOI4KJ3VH2 [DBID]
NSC 38002 [DBID]
274453_ALDRICH [DBID]
AI3-52421 [DBID]
BRN 0171682 [DBID]
CCRIS 4693 [DBID]
EU-0063460 [DBID]
MLS000046040 [DBID]
NSC38002 [DBID]
SMR000031649 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.5±20.9 °C
Index of Refraction: 1.607
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 58.16
ACD/KOC (pH 5.5): 637.85
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 58.16
ACD/KOC (pH 7.4): 637.85
Polar Surface Area: 42 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 171.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000139  (Modified Grain method)
    MP  (exp database):  44-45 deg C
    BP  (exp database):  164-166 @ 1 mm Hg deg C
    Subcooled liquid VP: 0.000207 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):  237.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -6.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8154  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4864
   Biowin6 (MITI Non-Linear Model):   0.5074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3554
 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):  0.0276 Pa (0.000207 mm Hg)
  Log Koa (Koawin est  ): 9.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.000828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00391 
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  0.0621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9512 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1588
      Log Koc:  3.201 

 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 = 1.328 (BCF = 21.28)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.701E+005  hours   (1.126E+004 days)
    Half-Life from Model Lake : 2.947E+006  hours   (1.228E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0391          1.27         1000       
   Water     20.6            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 632 hr

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