ChemSpider 2D Image | 5-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone | C19H18FN5O

5-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone

  • Molecular FormulaC19H18FN5O
  • Average mass351.378 Da
  • Monoisotopic mass351.149536 Da
  • ChemSpider ID9500547

More details:

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

1H-Isoindol-1-one, 5-[1-(2-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-2-(1-methylethyl)- [ACD/Index Name]
5-[1-(2-Fluor-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinon [German] [ACD/IUPAC Name]
5-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-2-(1-methylethyl)-1H-isoindol-1-one
5-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone [ACD/IUPAC Name]
5-[1-(2-Fluoro-3-pyridinyl)-5-méthyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone [French] [ACD/IUPAC Name]
864864-04-0 [RN]
5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-isopropylisoindolin-1-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 585.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.13
ACD/KOC (pH 5.5): 231.66
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.13
ACD/KOC (pH 7.4): 231.66
Polar Surface Area: 64 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 257.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-008 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):  67.62
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -16.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1195
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6725  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1682
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4144
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 18.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  7.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.3977 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.857500 E-17 cm3/molecule-sec
      Half-Life =     0.106 Days (at 7E11 mol/cm3)
      Half-Life =      2.533 Hrs
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.48E+005
      Log Koc:  5.977 

 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 = 1.061 (BCF = 11.52)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.903E+014  hours   (2.876E+013 days)
    Half-Life from Model Lake :  7.53E+015  hours   (3.138E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.75e-010       0.877        1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr

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