ChemSpider 2D Image | NSC 405600 | C12H13NO3

NSC 405600

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID74071

More details:

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

1H-Indole-3-carboxylic acid, 5-hydroxy-2-methyl-, ethyl ester [ACD/Index Name]
231-507-7 [EINECS]
2-Methyl-3-carbethoxy-5-hydroxyindole
5-Hydroxy-2-méthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester
7598-91-6 [RN]
Ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl 5-hydroxy-2-methylindole-3-carboxylate
Ethyl-5-hydroxy-2-methyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00044575 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0258/0011669 [DBID]
BAS 00793700 [DBID]
E31804_ALDRICH [DBID]
Enamine_001244 [DBID]
MLS000052950 [DBID]
NSC405600 [DBID]
SDCCGMLS-0034936.P002 [DBID]
SDCCGMLS-0034936.P003 [DBID]
SMR000068907 [DBID]
ZINC00034675 [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: 406.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 199.7±27.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.97
    ACD/KOC (pH 5.5): 612.59
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.31
    ACD/KOC (pH 7.4): 605.29
    Polar Surface Area: 62 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 171.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-007  (Modified Grain method)
    Subcooled liquid VP: 7.16E-006 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):  1072
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3873.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-013  atm-m3/mole
   Group Method:   1.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -10.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5838
   Biowin6 (MITI Non-Linear Model):   0.5616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3770
 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):  0.000955 Pa (7.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9377 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2353
      Log Koc:  3.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.185 (BCF = 15.31)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.629E+008  hours   (2.346E+007 days)
    Half-Life from Model Lake : 6.141E+009  hours   (2.559E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.17e-005       1.27         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 750 hr

    Click to predict properties on the Chemicalize site


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