ChemSpider 2D Image | 2-(4-Amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethanol | C7H9N5O

2-(4-Amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethanol

  • Molecular FormulaC7H9N5O
  • Average mass179.179 Da
  • Monoisotopic mass179.080704 Da
  • ChemSpider ID190625

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-1-ethanol, 4-amino- [ACD/Index Name]
2-(4-Amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethanol [ACD/IUPAC Name]
2-(4-Amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(4-Amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)éthanol [French] [ACD/IUPAC Name]
100524-24-1 [RN]
2-(4-Amino-1h-pyrazolo[3,4-d]pyrimidin-1-yl)ethan-1-ol
2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
2-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethan-1-ol
4-AMINO-1-(2-HYDROXYETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE
AC1L57OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC1657 [DBID]
ZINC01576954 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 442.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 221.5±25.9 °C
Index of Refraction: 1.794
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.15
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.90
Polar Surface Area: 90 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 80.6±7.0 dyne/cm
Molar Volume: 107.2±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  2.624e+004
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.762E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -14.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5872
   Biowin2 (Non-Linear Model)     :   0.4195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8282  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2978
   Biowin6 (MITI Non-Linear Model):   0.1455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5522
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  5.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3097 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+013  hours   (4.567E+011 days)
    Half-Life from Model Lake : 1.196E+014  hours   (4.982E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.22e-009       1.25         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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