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ChemSpider 2D Image | 1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C12H11N5

1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID197939

More details:






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

1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(phenylmethyl)- [ACD/Index Name]
5444-61-1 [RN]
1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
1-benzylpyrazolo[3,4-d]pyrimidin-4-amine
6305-53-9 [RN]
AC1L5FJU
AC1Q4VDG
More...

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

BAS 02224675 [DBID]
EU-0040681 [DBID]
NSC19127 [DBID]
ZINC00103258 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 465.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±25.9 °C
    Index of Refraction: 1.739
    Molar Refractivity: 65.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.75
    ACD/KOC (pH 5.5): 87.95
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.02
    ACD/KOC (pH 7.4): 94.21
    Polar Surface Area: 70 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 61.6±7.0 dyne/cm
    Molar Volume: 162.0±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) =  1.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  402.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
        Subcooled liquid VP: 7.13E-006 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):  1595
           log Kow used: 1.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64184 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.19E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.534E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.53  (KowWin est)
      Log Kaw used:  -11.313  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.843
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5346
       Biowin2 (Non-Linear Model)     :   0.4261
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5884  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1139
       Biowin6 (MITI Non-Linear Model):   0.0111
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1011
     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):  0.000951 Pa (7.13E-006 mm Hg)
      Log Koa (Koawin est  ): 12.843
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00316 
           Octanol/air (Koa) model:  1.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.102 
           Mackay model           :  0.202 
           Octanol/air (Koa) model:  0.993 
    
     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): 0.152 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1348
          Log Koc:  3.130 
    
     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 = 0.477 (BCF = 3.003)
           log Kow used: 1.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.384E+009  hours   (3.077E+008 days)
        Half-Life from Model Lake : 8.055E+010  hours   (3.356E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.98  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.89  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       1.55e-006       1.25         1000       
       Water     32.3            900          1000       
       Soil      67.6            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.2e+003 hr
    
    
    
    
                        

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