ChemSpider 2D Image | Methyl 5-indolinecarboxylate | C10H11NO2

Methyl 5-indolinecarboxylate

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID10497749

More details:

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

141452-01-9 [RN]
1H-Indole-5-carboxylic acid, 2,3-dihydro-, methyl ester [ACD/Index Name]
5-Indolinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-indolinecarboxylate [ACD/IUPAC Name]
methyl indoline-5-carboxylate
Methyl-5-indolincarboxylat [German] [ACD/IUPAC Name]
[141452-01-9] [RN]
1260863-72-6 [RN]
15861-30-0 [RN]
1H-INDOLE-5-CARBOXYLIC ACID,2,3-DIHYDRO-,METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 331.0±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.0±24.8 °C
    Index of Refraction: 1.555
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 26.97
    ACD/KOC (pH 5.5): 367.84
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.01
    ACD/KOC (pH 7.4): 368.35
    Polar Surface Area: 38 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 152.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00128  (Modified Grain method)
    Subcooled liquid VP: 0.00404 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):  630.8
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6583
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.2935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1225
 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):  0.539 Pa (0.00404 mm Hg)
  Log Koa (Koawin est  ): 8.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  8.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000201 
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  0.0071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4877 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.6
      Log Koc:  1.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.811E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.131  years  
  Kb Half-Life at pH 7:     121.309  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.95E+004  hours   (2479 days)
    Half-Life from Model Lake : 6.492E+005  hours   (2.705E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0926          10.5         1000       
   Water     19.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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