ChemSpider 2D Image | 1-(3-Chloro-4-methylphenyl)-4-(4-fluorobenzylidene)-3,5-pyrazolidinedione | C17H12ClFN2O2

1-(3-Chloro-4-methylphenyl)-4-(4-fluorobenzylidene)-3,5-pyrazolidinedione

  • Molecular FormulaC17H12ClFN2O2
  • Average mass330.741 Da
  • Monoisotopic mass330.057129 Da
  • ChemSpider ID2156482

More details:

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

1-(3-Chlor-4-methylphenyl)-4-(4-fluorbenzyliden)-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)-4-(4-fluorobenzylidene)-3,5-pyrazolidinedione [ACD/IUPAC Name]
1-(3-Chloro-4-méthylphényl)-4-(4-fluorobenzylidène)-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
3,5-Pyrazolidinedione, 1-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methylene]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.51
ACD/KOC (pH 5.5): 1074.21
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 111.53
ACD/KOC (pH 7.4): 994.09
Polar Surface Area: 49 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 233.2±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-011  (Modified Grain method)
    Subcooled liquid VP: 4.9E-009 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):  9.297
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3477
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7799  (months      )
   Biowin4 (Primary Survey Model) :   3.1501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5161
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6795
 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):  6.53E-007 Pa (4.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59 
       Octanol/air (Koa) model:  2.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2848 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.383 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.116E+004
      Log Koc:  4.048 

 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 = 1.950 (BCF = 89.16)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+008  hours   (7.623E+006 days)
    Half-Life from Model Lake : 1.996E+009  hours   (8.316E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00713         5.25         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.708           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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