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Search term: MF = 'C_{12}H_{14}N_{2}O_{3}'

ChemSpider 2D Image | Ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate | C12H14N2O3

Ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate

  • Molecular FormulaC12H14N2O3
  • Average mass234.251 Da
  • Monoisotopic mass234.100449 Da
  • ChemSpider ID9141639

More details:






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

1H-Indole-2-carboxylic acid, 6-amino-5-methoxy-, ethyl ester [ACD/Index Name]
6-Amino-5-méthoxy-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-6-amino-5-methoxy-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
[107575-60-0]
107575-60-0 [RN]
'107575-60-0
6-??????-5-???????????????-2-????????????
6-Amino-5-methoxy-1H-indole-2-carboxylic acid ethyl ester
6-Amino-5-methoxyindole-2-carboxylic acid ethyl ester
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-26077]
      Colorless liquid Novochemy [NC-26077]
    • Safety:

      20/21/36/37/39 Novochemy [NC-26077]
      26-37 Alfa Aesar B25549
      36/37/38 Alfa Aesar B25549
      36/37/38 Novochemy [NC-26077]
      GHS02; GHS07; GHS09 Novochemy [NC-26077]
      H315-H319-H335 Alfa Aesar B25549
      H332; H403 Novochemy [NC-26077]
      IRRITANT Matrix Scientific 075676
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25549
      P301+P310; P337+P313 Novochemy [NC-26077]
      Warning Alfa Aesar B25549
      Warning Novochemy [NC-26077]
      Xn Novochemy [NC-26077]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 439.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.5±27.3 °C
Index of Refraction: 1.641
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.89
ACD/KOC (pH 5.5): 313.92
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.64
ACD/KOC (pH 7.4): 324.63
Polar Surface Area: 77 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 182.6±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1383
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2703.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4714
   Biowin6 (MITI Non-Linear Model):   0.2961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4887
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4913 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1013
      Log Koc:  3.006 

 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 = 0.490 (BCF = 3.088)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.672E+009  hours   (2.363E+008 days)
    Half-Life from Model Lake : 6.187E+010  hours   (2.578E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.96e-006       1.27         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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