ChemSpider 2D Image | Methyl 3-amino-5-fluoro-1-methyl-1H-indole-2-carboxylate | C11H11FN2O2

Methyl 3-amino-5-fluoro-1-methyl-1H-indole-2-carboxylate

  • Molecular FormulaC11H11FN2O2
  • Average mass222.216 Da
  • Monoisotopic mass222.080460 Da
  • ChemSpider ID3964331

More details:






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

1H-Indole-2-carboxylic acid, 3-amino-5-fluoro-1-methyl-, methyl ester [ACD/Index Name]
3-Amino-5-fluoro-1-méthyl-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Amino-5-fluoro-1-methyl-1H-indole-2-carboxylic acid methyl ester
Methyl 3-amino-5-fluoro-1-methyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-3-amino-5-fluor-1-methyl-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
[889950-10-1]
889950-10-1 [RN]
methyl 3-amino-5-fluoro-1-methylindole-2-carboxylate

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

MFCD07364552 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 380.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 183.9±26.5 °C
Index of Refraction: 1.590
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.08
ACD/KOC (pH 5.5): 605.46
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.08
ACD/KOC (pH 7.4): 605.53
Polar Surface Area: 57 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 165.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  1136
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7779 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 :   5.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2278
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2847
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 10.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.00628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3536 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2154
      Log Koc:  3.333 

 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 = 0.625 (BCF = 4.216)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+007  hours   (7.244E+005 days)
    Half-Life from Model Lake : 1.897E+008  hours   (7.903E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000534        1.28         1000       
   Water     28.6            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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