ChemSpider 2D Image | Methyl 5-fluoro-1H-indole-2-carboxylate | C10H8FNO2

Methyl 5-fluoro-1H-indole-2-carboxylate

  • Molecular FormulaC10H8FNO2
  • Average mass193.174 Da
  • Monoisotopic mass193.053909 Da
  • ChemSpider ID3964463

More details:

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

167631-84-7 [RN]
1H-Indole-2-carboxylic acid, 5-fluoro-, methyl ester [ACD/Index Name]
5-Fluoro-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-fluoro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-5-fluor-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
[167631-84-7] [RN]
1H-INDOLE-2-CARBOXYLIC ACID,5-FLUORO-,METHYL ESTER
5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER
5-Fluoroindole-2-carboxylic acid methyl ester
5-Fluoroindole-2-Carboxylicacidmethylester
More...

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

CCRIS 4693 [DBID]
ZERO/005614 [DBID]
ZINC02539064 [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: 335.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.6±22.3 °C
Index of Refraction: 1.616
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.20
ACD/KOC (pH 5.5): 699.82
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.20
ACD/KOC (pH 7.4): 699.82
Polar Surface Area: 42 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 144.0±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00023  (Modified Grain method)
    Subcooled liquid VP: 0.000969 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):  777
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1203.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.524E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0198
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5318
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  0.129 Pa (0.000969 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000838 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9108 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  756
      Log Koc:  2.879 

 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 = 0.910 (BCF = 8.121)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+005  hours   (5091 days)
    Half-Life from Model Lake : 1.333E+006  hours   (5.554E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.055           9.54         1000       
   Water     22.3            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0962          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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