ChemSpider 2D Image | 1-[(3-Fluoro-4-pyridinyl)amino]-3-methyl-1H-indol-5-yl methylcarbamate | C16H15FN4O2

1-[(3-Fluoro-4-pyridinyl)amino]-3-methyl-1H-indol-5-yl methylcarbamate

  • Molecular FormulaC16H15FN4O2
  • Average mass314.314 Da
  • Monoisotopic mass314.117889 Da
  • ChemSpider ID2334282

More details:






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

1-[(3-Fluor-4-pyridinyl)amino]-3-methyl-1H-indol-5-yl-methylcarbamat [German] [ACD/IUPAC Name]
1-[(3-Fluoro-4-pyridinyl)amino]-3-methyl-1H-indol-5-yl methylcarbamate [ACD/IUPAC Name]
1H-Indol-5-ol, 1-[(3-fluoro-4-pyridinyl)amino]-3-methyl-, methylcarbamate (ester) [ACD/Index Name]
Méthylcarbamate de 1-[(3-fluoro-4-pyridinyl)amino]-3-méthyl-1H-indol-5-yle [French] [ACD/IUPAC Name]
1-((3-Fluoro-4-pyridinyl)amino)-3-methyl-1H-indol-5-ol methylcarbamate (ester)
188240-59-7 [RN]
1H-Indol-5-ol, 1-((3-fluoro-4-pyridinyl)amino)-3-methyl-, methylcarbamate (ester)
Methyl-carbamic acid 1-(3-fluoro-pyridin-4-ylamino)-3-methyl-1H-indol-5-yl ester
P 10358
P10358

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 49.08
ACD/KOC (pH 5.5): 529.64
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.39
ACD/KOC (pH 7.4): 662.43
Polar Surface Area: 68 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 234.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 9.01E-007 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):  165.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2078.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -15.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7619  (months      )
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1832
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3578
 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):  0.00012 Pa (9.01E-007 mm Hg)
  Log Koa (Koawin est  ): 17.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  1.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5882 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4086
      Log Koc:  3.611 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.714  days   
  Kb Half-Life at pH 7:      17.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.911 (BCF = 8.14)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.556E+014  hours   (6.484E+012 days)
    Half-Life from Model Lake : 1.698E+015  hours   (7.074E+013 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       1.02e-010       1.24         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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