ChemSpider 2D Image | WAY-255348 | C16H14FN3O

WAY-255348

  • Molecular FormulaC16H14FN3O
  • Average mass283.300 Da
  • Monoisotopic mass283.112091 Da
  • ChemSpider ID9718525

More details:

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

1H-Pyrrole-2-carbonitrile, 5-(7-fluoro-2,3-dihydro-3,3-dimethyl-2-oxo-1H-indol-5-yl)-1-methyl- [ACD/Index Name]
5-(7-Fluor-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-1-methyl-1H-pyrrol-2-carbonitril [German] [ACD/IUPAC Name]
5-(7-Fluoro-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile [ACD/IUPAC Name]
5-(7-Fluoro-3,3-diméthyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-1-méthyl-1H-pyrrole-2-carbonitrile [French] [ACD/IUPAC Name]
WAY-255348
1H-PYRROLE-2-CARBONITRILE,5-(7-FLUORO-2,3-DIHYDRO-3,3-DIMETHYL-2-OXO-1H-INDOL-5-YL)-1-METHYL-
5-(7-fluoro-3,3-dimethyl-2-oxo-1H-indol-5-yl)-1-methylpyrrole-2-carbonitrile
5-(7-fluoro-3,3-dimethyl-2-oxoindolin-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
872141-23-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL407848/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 467.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.3±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.40
ACD/KOC (pH 5.5): 723.86
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.40
ACD/KOC (pH 7.4): 723.87
Polar Surface Area: 58 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 219.9±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  85.39
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -10.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9459
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2244  (months      )
   Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6426
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1875 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.424000 E-17 cm3/molecule-sec
      Half-Life =     0.473 Days (at 7E11 mol/cm3)
      Half-Life =     11.347 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9773
      Log Koc:  3.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.094 (BCF = 12.41)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+009  hours   (4.382E+007 days)
    Half-Life from Model Lake : 1.147E+010  hours   (4.781E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.24e-005       1.96         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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