ChemSpider 2D Image | 4-Methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-amine | C12H11N5

4-Methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-amine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID717953

More details:






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

2H-Pyrazolo[3,4-d]pyrimidin-3-amine, 4-methyl-6-phenyl- [ACD/Index Name]
4-Methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-amin [German] [ACD/IUPAC Name]
4-Methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-amine [ACD/IUPAC Name]
4-Méthyl-6-phényl-2H-pyrazolo[3,4-d]pyrimidin-3-amine [French] [ACD/IUPAC Name]
1047724-08-2 [RN]
115073-23-9 [RN]
1h-pyrazolo[3,4-d]pyrimidin-3-amine,4-methyl-6-phenyl-
4-methyl-6-phenyl-1H-pyrazolo[3,4-d]pyrimidin-3-ylamine
AC1LGIA7
AGN-PC-0JWKG5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-516/30011054 [DBID]
ZINC00338976 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 183.6±15.1 °C
Index of Refraction: 1.736
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.94
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.24
ACD/KOC (pH 7.4): 110.56
Polar Surface Area: 80 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 77.1±3.0 dyne/cm
Molar Volume: 165.4±3.0 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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  1.04e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -12.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.5694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0331
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0725
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  3.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5233 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1209
      Log Koc:  3.082 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+011  hours   (6.259E+009 days)
    Half-Life from Model Lake : 1.639E+012  hours   (6.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.81e-007       1.26         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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