ChemSpider 2D Image | 4-(4-Isopropylphenyl)-3,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one | C26H23N3O

4-(4-Isopropylphenyl)-3,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID3726020

More details:






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

4-(4-Isopropylphenyl)-3,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-on [German] [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-3,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [ACD/IUPAC Name]
4-(4-Isopropylphényl)-3,5-diphényl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(1H)-one, 4,5-dihydro-4-[4-(1-methylethyl)phenyl]-3,5-diphenyl- [ACD/Index Name]
3,5-DIPHENYL-4-(4-PROPAN-2-YLPHENYL)-1,4-DIHYDROPYRROLO[3,4-C]PYRAZOL-6-ONE
3,5-diphenyl-4-[4-(propan-2-yl)phenyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
4-(4-Isopropyl-phenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
4-[4-(methylethyl)phenyl]-3,5-diphenyl-3-pyrrolino[3,4-d]pyrazol-6-one

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

A2331/0098358 [DBID]
ChemDiv1_027956 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20496.69
ACD/KOC (pH 5.5): 42451.03
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20496.35
ACD/KOC (pH 7.4): 42450.33
Polar Surface Area: 49 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 321.4±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.02365
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -11.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0812
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2446  (months      )
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8389
 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):  3.87E-009 Pa (2.9E-011 mm Hg)
  Log Koa (Koawin est  ): 17.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  776 
       Octanol/air (Koa) model:  8.49E+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 =  64.7357 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    :  2.217E+005
      Log Koc:  5.346 

 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 = 3.946 (BCF = 8824)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+010  hours   (6.384E+008 days)
    Half-Life from Model Lake : 1.671E+011  hours   (6.964E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00863         3.96         1000       
   Water     2.44            1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 4.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement