ChemSpider 2D Image | N,N-Dimethyl-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3-propanediamine | C16H20N6

N,N-Dimethyl-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3-propanediamine

  • Molecular FormulaC16H20N6
  • Average mass296.370 Da
  • Monoisotopic mass296.174957 Da
  • ChemSpider ID1291114

More details:

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

1,3-Propanediamine, N1,N1-dimethyl-N3-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)- [ACD/Index Name]
N,N-Dimethyl-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3-propanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3-propanediamine [French] [ACD/IUPAC Name]
393820-23-0 [RN]
dimethyl{3-[(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)amino]propyl}amine
N,N-Dimethyl-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
N,N-Dimethyl-N'-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-propane-1,3-diamine
N',N'-dimethyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

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

IFLab1_001876 [DBID]
MLS000100848 [DBID]
SMR000017493 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.2±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.81
    Polar Surface Area: 59 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 243.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.97E-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):  4013
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.494e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -16.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2955
   Biowin2 (Non-Linear Model)     :   0.0285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1765  (months      )
   Biowin4 (Primary Survey Model) :   3.0286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2055
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0476
 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):  7.96E-005 Pa (5.97E-007 mm Hg)
  Log Koa (Koawin est  ): 18.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  7.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6981 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.132 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8217
      Log Koc:  3.915 

 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 = 0.666 (BCF = 4.632)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+015  hours   (8.731E+013 days)
    Half-Life from Model Lake : 2.286E+016  hours   (9.525E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.11e-011       0.871        1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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