ChemSpider 2D Image | 3-({1-Methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-1-propanol | C16H20N6O

3-({1-Methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-1-propanol

  • Molecular FormulaC16H20N6O
  • Average mass312.370 Da
  • Monoisotopic mass312.169861 Da
  • ChemSpider ID6842958

More details:

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

1-Propanol, 3-[[1-methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]- [ACD/Index Name]
3-({1-Methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-1-propanol [ACD/IUPAC Name]
3-({1-Methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-1-propanol [German] [ACD/IUPAC Name]
3-({1-Méthyl-4-[(2-méthylphényl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-1-propanol [French] [ACD/IUPAC Name]
3-({1-methyl-4-[(2-methylphenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)propan-1-ol
3-(1-Methyl-4-o-tolylamino-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-propan-1-ol
3-[[1-methyl-4-(2-methylanilino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
902140-08-3 [RN]

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

ZINC07448571 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.4±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.07
ACD/KOC (pH 5.5): 279.67
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.90
ACD/KOC (pH 7.4): 306.45
Polar Surface Area: 88 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 234.5±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-010 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):  104.6
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.285E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -14.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3447
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1402
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4373
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  8.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.1852 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.438 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.2
      Log Koc:  2.221 

 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 = 0.450 (BCF = 2.822)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.508E+012  hours   (2.712E+011 days)
    Half-Life from Model Lake :   7.1E+013  hours   (2.958E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       5.64e-006       0.648        1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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