ChemSpider 2D Image | (5R)-5-[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-2,4-imidazolidinedione | C18H13FN4O2

(5R)-5-[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-2,4-imidazolidinedione

  • Molecular FormulaC18H13FN4O2
  • Average mass336.320 Da
  • Monoisotopic mass336.102264 Da
  • ChemSpider ID824379

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-[3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-2,4-imidazolidinedione [ACD/IUPAC Name]
(5R)-5-[3-(4-Fluorophényl)-1-phényl-1H-pyrazol-4-yl]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5r)-5-[3-(4-Fluorophenyl)-1-Phenyl-1h-Pyrazol-4-Yl]imidazolidine-2,4-Dione
(5R)-5-[3-(4-Fluorphenyl)-1-phenyl-1H-pyrazol-4-yl]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-, (5R)- [ACD/Index Name]
3YY

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

ZINC00547957 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.12
ACD/KOC (pH 5.5): 556.84
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 45.89
ACD/KOC (pH 7.4): 531.06
Polar Surface Area: 76 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 230.6±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):  616.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-014  (Modified Grain method)
    Subcooled liquid VP: 2.7E-011 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):  83.72
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -14.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0945
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0710  (months      )
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1986
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1331
 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):  3.6E-009 Pa (2.7E-011 mm Hg)
  Log Koa (Koawin est  ): 17.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  833 
       Octanol/air (Koa) model:  4.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7155 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.746E+004
      Log Koc:  4.242 

 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 = 1.060 (BCF = 11.47)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.794E+013  hours   (1.581E+012 days)
    Half-Life from Model Lake : 4.139E+014  hours   (1.725E+013 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       1.08e-005       3.97         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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