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Search term: MF = 'C_{18}H_{14}BrN_{3}O'
ChemSpider 2D Image | 5-(4-Bromophenyl)-3-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one | C18H14BrN3O

5-(4-Bromophenyl)-3-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

  • Molecular FormulaC18H14BrN3O
  • Average mass368.227 Da
  • Monoisotopic mass367.032013 Da
  • ChemSpider ID10016491

More details:

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

5-(4-Bromophenyl)-3-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one [ACD/IUPAC Name]
5-(4-Bromophényl)-3-méthyl-4-phényl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one [French] [ACD/IUPAC Name]
5-(4-Bromphenyl)-3-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-on [German] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazol-6(2H)-one, 5-(4-bromophenyl)-4,5-dihydro-3-methyl-4-phenyl- [ACD/Index Name]
5-(4-bromophenyl)-3-methyl-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
5-(4-bromophenyl)-3-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
724454-63-1 [RN]
AGN-PC-00HA3D
AKOS001791186
AKOS021672616
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-149/42447546 [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: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.7±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1291.94
    ACD/KOC (pH 5.5): 5869.77
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1291.32
    ACD/KOC (pH 7.4): 5866.93
    Polar Surface Area: 49 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 238.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  1.126
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.7630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.3047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7112
 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):  5.71E-007 Pa (4.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26 
       Octanol/air (Koa) model:  479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4113 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3117
      Log Koc:  3.494 

 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 = 2.573 (BCF = 374.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.038E+009  hours   (2.099E+008 days)
    Half-Life from Model Lake : 5.496E+010  hours   (2.29E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000316        5.2          1000       
   Water     8.15            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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