ChemSpider 2D Image | 2-[(4-Anilino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol | C14H16N6O

2-[(4-Anilino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol

  • Molecular FormulaC14H16N6O
  • Average mass284.316 Da
  • Monoisotopic mass284.138550 Da
  • ChemSpider ID12263612

More details:






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

2-[(4-Anilino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol [ACD/IUPAC Name]
2-[(4-Anilino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(4-Anilino-1-méthyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[1-methyl-4-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]- [ACD/Index Name]
2-((1-methyl-4-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino)ethanol
2-(1-Methyl-4-phenylamino-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-ethanol
2-[(4-anilino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]ethanol
2-{[1-methyl-4-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino}ethanol
878063-20-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.0±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 160.05
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 168.49
Polar Surface Area: 88 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 203.2±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 1.5E-009 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):  718.3
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1574e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4315
   Biowin2 (Non-Linear Model)     :   0.1272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1394
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0312
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.5357 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.301 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.5
      Log Koc:  1.736 

 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 = -0.157 (BCF = 0.6973)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.057E+012  hours   (3.774E+011 days)
    Half-Life from Model Lake : 9.881E+013  hours   (4.117E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       9.56e-007       0.71         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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