ChemSpider 2D Image | 1-Benzyl-N-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C18H14BrN5

1-Benzyl-N-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC18H14BrN5
  • Average mass380.241 Da
  • Monoisotopic mass379.043243 Da
  • ChemSpider ID1144634

More details:






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

1-Benzyl-N-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Benzyl-N-(4-bromophényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1-Benzyl-N-(4-bromphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(4-bromophenyl)-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-N-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
361985-37-7 [RN]
c18h14brn5

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

ChemDiv1_006214 [DBID]
EU-0074071 [DBID]
ZINC01213295 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.2±30.1 °C
Index of Refraction: 1.721
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1285.52
ACD/KOC (pH 5.5): 5829.68
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1300.31
ACD/KOC (pH 7.4): 5896.81
Polar Surface Area: 56 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 250.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  0.4467
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -11.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3505
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1099  (months      )
   Biowin4 (Primary Survey Model) :   3.0421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3753
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2806
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  9.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.7840 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538E+004
      Log Koc:  4.187 

 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 = 2.869 (BCF = 738.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.374E+010  hours   (1.823E+009 days)
    Half-Life from Model Lake : 4.772E+011  hours   (1.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       4.28e-006       1.04         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr




                    

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