ChemSpider 2D Image | 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide | C19H16BrN5O

3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

  • Molecular FormulaC19H16BrN5O
  • Average mass410.267 Da
  • Monoisotopic mass409.053802 Da
  • ChemSpider ID9479388

More details:






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

3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
3-Brom-5-(2-methylphenyl)-N-[(1-oxido-3-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-Bromo-5-(2-methylphenyl)-N-[(1-oxido-3-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-Bromo-5-(2-méthylphényl)-N-[(1-oxydo-3-pyridinyl)méthyl]pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-bromo-5-(2-methylphenyl)-N-[(1-oxido-3-pyridinyl)methyl]- [ACD/Index Name]
3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

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: 1.711
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.70
ACD/KOC (pH 5.5): 519.59
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.77
ACD/KOC (pH 7.4): 520.40
Polar Surface Area: 68 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 269.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  3.922
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2623
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9445  (months      )
   Biowin4 (Primary Survey Model) :   2.9239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4344
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7751
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0228 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.89E+005
      Log Koc:  5.276 

 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 = 1.845 (BCF = 69.96)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.028E+010  hours   (4.284E+008 days)
    Half-Life from Model Lake : 1.122E+011  hours   (4.673E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00462         2.21         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.533           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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