ChemSpider 2D Image | 1-[3-(3-Bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone | C15H12BrN3O

1-[3-(3-Bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID707529

More details:






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

1-[3-(3-Bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone [ACD/IUPAC Name]
1-[3-(3-Bromophényl)-7-méthylpyrazolo[1,5-a]pyrimidin-6-yl]éthanone [French] [ACD/IUPAC Name]
1-[3-(3-Bromphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[3-(3-bromophenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]- [ACD/Index Name]
1-[3-(3-Bromo-phenyl)-7-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]-ethanone
432528-86-4 [RN]

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

MLS000663954 [DBID]
SMR000270577 [DBID]
ZINC00319175 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.95
    ACD/KOC (pH 5.5): 779.40
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.95
    ACD/KOC (pH 7.4): 779.40
    Polar Surface Area: 47 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 216.9±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) =  3.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  438.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
        Subcooled liquid VP: 9.56E-007 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):  6.649
           log Kow used: 3.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  571.21 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.65E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.379E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.62  (KowWin est)
      Log Kaw used:  -10.636  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.256
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5415
       Biowin2 (Non-Linear Model)     :   0.0379
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2362  (months      )
       Biowin4 (Primary Survey Model) :   3.1271  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1055
       Biowin6 (MITI Non-Linear Model):   0.0260
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5797
     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):  0.000127 Pa (9.56E-007 mm Hg)
      Log Koa (Koawin est  ): 14.256
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0235 
           Octanol/air (Koa) model:  44.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.459 
           Mackay model           :  0.653 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.2041 E-12 cm3/molecule-sec
          Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.360 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  344.5
          Log Koc:  2.537 
    
     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 = 1.244 (BCF = 17.56)
           log Kow used: 3.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.883E+009  hours   (7.846E+007 days)
        Half-Life from Model Lake : 2.054E+010  hours   (8.559E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.06  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    15.85  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       5.8e-006        6.72         1000       
       Water     9               1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  1.05            1.3e+004     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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