ChemSpider 2D Image | ethyl 4-amino-5-methoxy-1,2-dimethylindole-3-carboxylate | C14H18N2O3

ethyl 4-amino-5-methoxy-1,2-dimethylindole-3-carboxylate

  • Molecular FormulaC14H18N2O3
  • Average mass262.304 Da
  • Monoisotopic mass262.131744 Da
  • ChemSpider ID816707

More details:

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

1H-Indole-3-carboxylic acid, 4-amino-5-methoxy-1,2-dimethyl-, ethyl ester [ACD/Index Name]
4-Amino-5-méthoxy-1,2-diméthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
52535-65-6 [RN]
Ethyl 4-amino-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl 4-amino-5-methoxy-1,2-dimethylindole-3-carboxylate
Ethyl-4-amino-5-methoxy-1,2-dimethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
4-Amino-5-methoxy-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester
AC1LITUL
AGN-PC-0JYARO
BB_SC-0772
More...

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

BAS 12140944 [DBID]
ZERO/005616 [DBID]
ZINC00532862 [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: 432.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.2±27.3 °C
Index of Refraction: 1.571
Molar Refractivity: 70.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.14
ACD/KOC (pH 5.5): 612.37
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.64
ACD/KOC (pH 7.4): 617.91
Polar Surface Area: 66 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 215.4±7.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-007  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  112.5
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.94 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 :   3.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -9.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7497
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4216
   Biowin6 (MITI Non-Linear Model):   0.1871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1328
 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):  0.00121 Pa (9.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0825 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7633 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2946
      Log Koc:  3.469 

 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 = 1.332 (BCF = 21.5)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.542E+008  hours   (1.059E+007 days)
    Half-Life from Model Lake : 2.773E+009  hours   (1.156E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       3.33e-005       1.27         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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