ChemSpider 2D Image | 2-(4-Bromophenyl)-6,7-dimethoxy-3,3a-dihydro-8H-pyrazolo[5,1-a]isoindol-8-one | C18H15BrN2O3

2-(4-Bromophenyl)-6,7-dimethoxy-3,3a-dihydro-8H-pyrazolo[5,1-a]isoindol-8-one

  • Molecular FormulaC18H15BrN2O3
  • Average mass387.227 Da
  • Monoisotopic mass386.026611 Da
  • ChemSpider ID2125434

More details:

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

2-(4-Bromophenyl)-6,7-dimethoxy-3,3a-dihydro-8H-pyrazolo[5,1-a]isoindol-8-one [ACD/IUPAC Name]
2-(4-Bromophényl)-6,7-diméthoxy-3,3a-dihydro-8H-pyrazolo[5,1-a]isoindol-8-one [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-6,7-dimethoxy-3,3a-dihydro-8H-pyrazolo[5,1-a]isoindol-8-on [German] [ACD/IUPAC Name]
8H-Pyrazolo[5,1-a]isoindol-8-one, 2-(4-bromophenyl)-3,3a-dihydro-6,7-dimethoxy- [ACD/Index Name]
2-(4-BROMOPHENYL)-6,7-DIMETHOXY-1,9B-DIHYDROPYRAZOLO[1,5-B]ISOINDOL-5-ONE
2-(4-bromophenyl)-6,7-dimethoxy-2-pyrazolino[5,1-a]isoindolin-8-one
2-(4-Bromo-phenyl)-6,7-dimethoxy-3,3a-dihydro-pyrazolo[5,1-a]isoindol-8-one

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

A1967/0082707 [DBID]
ChemDiv1_011396 [DBID]
MLS000577019 [DBID]
SMR000186047 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 507.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.7±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.24
ACD/KOC (pH 5.5): 677.29
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.25
ACD/KOC (pH 7.4): 677.36
Polar Surface Area: 51 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 244.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.5892
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.814E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7167
   Biowin2 (Non-Linear Model)     :   0.5814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0912  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3735
 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):  5.35E-006 Pa (4.01E-008 mm Hg)
  Log Koa (Koawin est  ): 15.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2724 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.582E+004
      Log Koc:  4.199 

 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 = 2.721 (BCF = 526.5)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.669E+009  hours   (1.529E+008 days)
    Half-Life from Model Lake : 4.003E+010  hours   (1.668E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       4.4e-005        4.73         1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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