ChemSpider 2D Image | Methyl 5-methoxy-1H-indole-3-carboxylate | C11H11NO3

Methyl 5-methoxy-1H-indole-3-carboxylate

  • Molecular FormulaC11H11NO3
  • Average mass205.210 Da
  • Monoisotopic mass205.073898 Da
  • ChemSpider ID16121813

More details:

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

172595-68-5 [RN]
1H-Indole-3-carboxylic acid, 5-methoxy-, methyl ester [ACD/Index Name]
5-Méthoxy-1H-indole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-methoxy-1H-indole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-methoxy-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
"5-methoxyl-1H-3-Indole-carboxylicacid,,methylester"
[172595-68-5] [RN]
1,3-dimethoxy-5-(2-nitroethenyl)benzene
1,3-DIMETHOXY-5-(2-NITROVINYL)BENZENE [ACD/IUPAC Name]
1H-INDOLE-3-CARBOXYLIC ACID,5-METHOXY-,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: 1.3±0.1 g/cm3
    Boiling Point: 370.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.6±22.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.96
    ACD/KOC (pH 5.5): 555.60
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.96
    ACD/KOC (pH 7.4): 555.60
    Polar Surface Area: 51 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 163.8±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000202 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):  853.3
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  692.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-010  atm-m3/mole
   Group Method:   5.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.861E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -7.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9559
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6743
   Biowin6 (MITI Non-Linear Model):   0.7088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6451
 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):  0.0269 Pa (0.000202 mm Hg)
  Log Koa (Koawin est  ): 9.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00401 
       Mackay model           :  0.00883 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8418 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.2
      Log Koc:  2.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.818 (BCF = 6.57)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.531E+005  hours   (6377 days)
    Half-Life from Model Lake :  1.67E+006  hours   (6.958E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.072           2.01         1000       
   Water     26              360          1000       
   Soil      73.9            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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