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Search term: MF = 'C_{20}H_{20}N_{6}'
ChemSpider 2D Image | 1-Methyl-N~4~-phenyl-N~6~-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C20H20N6

1-Methyl-N4-phenyl-N6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC20H20N6
  • Average mass344.413 Da
  • Monoisotopic mass344.174957 Da
  • ChemSpider ID12263614

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, 1-methyl-N4-phenyl-N6-(2-phenylethyl)- [ACD/Index Name]
1-Methyl-N4-phenyl-N6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
1-Methyl-N4-phenyl-N6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
1-Méthyl-N4-phényl-N6-(2-phényléthyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
1-methyl-4-N-phenyl-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
1-Methyl-N*6*-phenethyl-N*4*-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
1-methyl-N4-phenyl-N6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
1-methyl-N6-phenethyl-N4-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
878063-29-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.7±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 386.81
ACD/KOC (pH 5.5): 2423.33
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 416.76
ACD/KOC (pH 7.4): 2610.92
Polar Surface Area: 68 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 273.9±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.6204
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.350E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4269
   Biowin2 (Non-Linear Model)     :   0.1793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1373  (months      )
   Biowin4 (Primary Survey Model) :   3.0753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5434
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5083
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.3687 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.194 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.93E+004
      Log Koc:  4.594 

 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 = 2.936 (BCF = 863.6)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.527E+009  hours   (1.886E+008 days)
    Half-Life from Model Lake : 4.939E+010  hours   (2.058E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       8.9e-005        0.707        1000       
   Water     7.13            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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