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Search term: MF = 'C_{20}H_{16}BrN_{3}O_{2}'
ChemSpider 2D Image | 3-(4-Bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one | C20H16BrN3O2

3-(4-Bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

  • Molecular FormulaC20H16BrN3O2
  • Average mass410.264 Da
  • Monoisotopic mass409.042572 Da
  • ChemSpider ID12213827

More details:

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

3-(4-Bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one [ACD/IUPAC Name]
3-(4-Bromophényl)-5-(2-méthoxyphényl)-2-méthylpyrazolo[1,5-a]pyrimidin-7(4H)-one [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-5-(2-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7(4H)-one, 3-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methyl- [ACD/Index Name]
3-(4-Bromo-phenyl)-5-(2-methoxy-phenyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
909378-55-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522461/

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 569.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.4±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 763.12
    ACD/KOC (pH 5.5): 4026.81
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 763.12
    ACD/KOC (pH 7.4): 4026.81
    Polar Surface Area: 56 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 275.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.1274
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.153E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -11.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3947
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8886  (months      )
   Biowin4 (Primary Survey Model) :   3.0025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1903
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5520
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4026 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.680 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4008
      Log Koc:  3.603 

 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 = 3.193 (BCF = 1558)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+010  hours   (1.171E+009 days)
    Half-Life from Model Lake : 3.066E+011  hours   (1.277E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       6.41e-005       2.67         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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