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ChemSpider 2D Image | 4-Butyl-4-(3-nitrobenzyl)-1,2-diphenyl-3,5-pyrazolidinedione | C26H25N3O4

4-Butyl-4-(3-nitrobenzyl)-1,2-diphenyl-3,5-pyrazolidinedione

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID1424609

More details:






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

3,5-Pyrazolidinedione, 4-butyl-4-[(3-nitrophenyl)methyl]-1,2-diphenyl- [ACD/Index Name]
4-Butyl-4-(3-nitrobenzyl)-1,2-diphenyl-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
4-Butyl-4-(3-nitrobenzyl)-1,2-diphenyl-3,5-pyrazolidinedione [ACD/IUPAC Name]
4-Butyl-4-(3-nitrobenzyl)-1,2-diphényl-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
346446-30-8 [RN]
4-butyl-4-(3-nitrobenzyl)-1,2-diphenylpyrazolidine-3,5-dione
4-Butyl-4-(3-nitro-benzyl)-1,2-diphenyl-pyrazolidine-3,5-dione
4-butyl-4-(3-nitrobenzyl)-1,2-diphenyl-pyrazolidine-3,5-quinone
4-butyl-4-[(3-nitrophenyl)methyl]-1,2-diphenyl-1,2-diazolidine-3,5-dione
4-butyl-4-[(3-nitrophenyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione

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

MLS000575653 [DBID]
SMR000196687 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.5±27.9 °C
Index of Refraction: 1.626
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1843.77
ACD/KOC (pH 5.5): 7571.63
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1843.77
ACD/KOC (pH 7.4): 7571.63
Polar Surface Area: 86 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 351.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-015  (Modified Grain method)
    Subcooled liquid VP: 5.04E-012 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):  0.01334
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4667
   Biowin2 (Non-Linear Model)     :   0.1821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1049  (months      )
   Biowin4 (Primary Survey Model) :   3.1564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5192
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0530
 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):  6.72E-010 Pa (5.04E-012 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  682 
   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 =  36.1085 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.555 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    :  1.22E+006
      Log Koc:  6.087 

 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 = 3.537 (BCF = 3442)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.435E+008  hours   (1.848E+007 days)
    Half-Life from Model Lake : 4.838E+009  hours   (2.016E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.0739          7.11         1000       
   Water     5.02            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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