Found 112 results

Search term: MF = 'C_{19}H_{15}BrN_{4}'
ChemSpider 2D Image | N-(4-Bromophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C19H15BrN4

N-(4-Bromophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC19H15BrN4
  • Average mass379.253 Da
  • Monoisotopic mass378.048004 Da
  • ChemSpider ID3502341

More details:

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

N-(4-Bromophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(4-Bromophényl)-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-(4-bromophenyl)-5-methyl-3-phenyl- [ACD/Index Name]
(4-Bromo-phenyl)-(5-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine
877798-89-5 [RN]

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

ZINC05516423 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 100.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 549.70
    ACD/KOC (pH 5.5): 3111.74
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 595.36
    ACD/KOC (pH 7.4): 3370.24
    Polar Surface Area: 42 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 261.0±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.1394
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -11.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4057
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0373  (months      )
   Biowin4 (Primary Survey Model) :   2.9750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2752
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6451
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  1.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.5283 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.378E+004
      Log Koc:  4.139 

 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 = 3.330 (BCF = 2138)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+010  hours   (7.853E+008 days)
    Half-Life from Model Lake : 2.056E+011  hours   (8.567E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       9.04e-006       1.05         1000       
   Water     5.21            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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