ChemSpider 2D Image | feprazone | C20H20N2O2

feprazone

  • Molecular FormulaC20H20N2O2
  • Average mass320.385 Da
  • Monoisotopic mass320.152466 Da
  • ChemSpider ID32612

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Featured data source



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

250-324-3 [EINECS]
3,5-Pyrazolidinedione, 4-(3-methyl-2-buten-1-yl)-1,2-diphenyl- [ACD/Index Name]
3,5-Pyrazolidinedione, 4-(3-methyl-2-butenyl)-1,2-diphenyl-
30748-29-9 [RN]
3441
4-(3-Methyl-2-buten-1-yl)-1,2-diphenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
4-(3-Methyl-2-buten-1-yl)-1,2-diphenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
4-(3-Méthyl-2-butén-1-yl)-1,2-diphényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
4-(3-Methylbut-2-en-1-yl)-1,2-diphenylpyrazolidine-3,5-dione
4-(b-Isoamylenyl)-1,2-diphenyl-3,5-pyrazolidinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3984862 [DBID]
D01305 [DBID]
DA 2370 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 178.7±16.4 °C
Index of Refraction: 1.600
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 7.47
ACD/KOC (pH 5.5): 58.09
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.48
Polar Surface Area: 41 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 272.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-010  (Modified Grain method)
    MP  (exp database):  156.5 deg C
    Subcooled liquid VP: 1.44E-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):  4.748
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8512
   Biowin2 (Non-Linear Model)     :   0.8867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0900
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1509
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 10.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  0.00481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5067 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.442E+004
      Log Koc:  4.388 

 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 = 2.269 (BCF = 185.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+005  hours   (4825 days)
    Half-Life from Model Lake : 1.263E+006  hours   (5.264E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0209          0.496        1000       
   Water     17.1            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.91            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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