ChemSpider 2D Image | 1-Benzyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C19H17N5

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

  • Molecular FormulaC19H17N5
  • Average mass315.372 Da
  • Monoisotopic mass315.148407 Da
  • ChemSpider ID764105

More details:






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

1-Benzyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-Benzyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Benzyl-N-(3-méthylphényl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(3-methylphenyl)-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-N-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
370850-65-0 [RN]
c19h17n5
N-[(4E)-1-benzyl-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-ylidene]-3-methylaniline

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

ZINC00443325 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 610.74
ACD/KOC (pH 5.5): 3411.98
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 624.12
ACD/KOC (pH 7.4): 3486.76
Polar Surface Area: 56 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 253.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  2.156
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.2688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3076
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6524
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.0700 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.201 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (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 = 2.605 (BCF = 402.4)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+010  hours   (5.984E+008 days)
    Half-Life from Model Lake : 1.567E+011  hours   (6.528E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       6.53e-006       0.64         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.86            8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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