ChemSpider 2D Image | N-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,5-naphthalenediamine | C22H18N6

N-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,5-naphthalenediamine

  • Molecular FormulaC22H18N6
  • Average mass366.418 Da
  • Monoisotopic mass366.159302 Da
  • ChemSpider ID4079058

More details:

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

1,5-Naphthalenediamine, N1-[1-(phenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]- [ACD/Index Name]
N-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,5-naphtalènediamine [French] [ACD/IUPAC Name]
N-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,5-naphthalenediamine [ACD/IUPAC Name]
N-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,5-naphthalindiamin [German] [ACD/IUPAC Name]
1-N-(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)naphthalene-1,5-diamine
902034-82-6 [RN]
N-(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)naphthalene-1,5-diamine
N*1*-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-naphthalene-1,5-diamine

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

ZINC06660330 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 637.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.2±31.5 °C
    Index of Refraction: 1.742
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.58
    ACD/KOC (pH 5.5): 1705.44
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.29
    ACD/KOC (pH 7.4): 1776.32
    Polar Surface Area: 82 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 59.2±7.0 dyne/cm
    Molar Volume: 270.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-013  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  0.1457
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -16.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2337
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.1072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6422
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7493
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 20.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  2.65E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7791 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  1.065E+006
      Log Koc:  6.027 

 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 = 2.383 (BCF = 241.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+014  hours   (2.066E+013 days)
    Half-Life from Model Lake :  5.41E+015  hours   (2.254E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       6.25e-008       1.25         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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