ChemSpider 2D Image | (3E)-5-Bromo-7-methyl-3-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)-1,3-dihydro-2H-indol-2-one | C19H14BrN3O2

(3E)-5-Bromo-7-methyl-3-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID12527989

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-Brom-7-methyl-3-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3E)-5-Bromo-7-methyl-3-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3E)-5-Bromo-7-méthyl-3-(3-méthyl-5-oxo-1-phényl-1,5-dihydro-4H-pyrazol-4-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 5-bromo-3-(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)-1,3-dihydro-7-methyl-, (3E)- [ACD/Index Name]
5-bromo-7-methyl-3-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Bromo-7-methyl-3-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-pyrazol-4-ylidene)-1,3-dihydro-indol-2-one
5-BROMO-7-METHYL-3-[(4E)-3-METHYL-5-OXO-1-PHENYLPYRAZOL-4-YLIDENE]-1H-INDOL-2-ONE

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.38
ACD/KOC (pH 5.5): 716.19
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.57
ACD/KOC (pH 7.4): 707.69
Polar Surface Area: 62 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 249.9±7.0 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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-010 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):  0.05102
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8415
   Biowin2 (Non-Linear Model)     :   0.6839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0805  (months      )
   Biowin4 (Primary Survey Model) :   3.2643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6330
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 16.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  5.97E+003 
   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 =  31.1304 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.123 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.875E+004
      Log Koc:  4.588 

 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 = 3.629 (BCF = 4258)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+009  hours   (1.159E+008 days)
    Half-Life from Model Lake : 3.034E+010  hours   (1.264E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0116          5.06         1000       
   Water     3.76            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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