ChemSpider 2D Image | (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-D]pyrimidin-4-yl]amino}propan-2-ol | C20H16ClF2N5O2

(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-D]pyrimidin-4-yl]amino}propan-2-ol

  • Molecular FormulaC20H16ClF2N5O2
  • Average mass431.823 Da
  • Monoisotopic mass431.096069 Da
  • ChemSpider ID9548755

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-D]pyrimidin-4-yl]amino}propan-2-ol
(2S)-1-{[3-(2-Chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-propanol [ACD/IUPAC Name]
(2S)-1-{[3-(2-Chlorophényl)-6-(2,4-difluorophénoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-{[3-(2-Chlorphenyl)-6-(2,4-difluorphenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-propanol [German] [ACD/IUPAC Name]
2-Propanol, 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-, (2S)- [ACD/Index Name]
FI4

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

Density: 1.5±0.1 g/cm3
Boiling Point: 566.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.6±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 991.91
ACD/KOC (pH 5.5): 4855.70
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 951.85
ACD/KOC (pH 7.4): 4659.58
Polar Surface Area: 96 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 288.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-016  (Modified Grain method)
    Subcooled liquid VP: 1.16E-013 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):  2.998
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1256.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.818E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1913  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2763
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4207
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 20.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  7.74E+007 
   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 = 210.9783 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   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    :  1.184E+004
      Log Koc:  4.073 

 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 = 1.184 (BCF = 15.29)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.057E+015  hours   (3.357E+014 days)
    Half-Life from Model Lake :  8.79E+016  hours   (3.662E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.9e-006        1.22         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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