ChemSpider 2D Image | 1-(4-Chlorophenyl)-N-{2-[4-(isopropylamino)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-oxo-3-pyrrolidinecarboxamide | C22H26ClN7O2S

1-(4-Chlorophenyl)-N-{2-[4-(isopropylamino)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H26ClN7O2S
  • Average mass488.005 Da
  • Monoisotopic mass487.155731 Da
  • ChemSpider ID20998683

More details:






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

1-(4-Chlorophenyl)-N-{2-[4-(isopropylamino)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-{2-[4-(isopropylamino)-6-(méthylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]éthyl}-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-{2-[4-(isopropylamino)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-chlorophenyl)-N-[2-[4-[(1-methylethyl)amino]-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxo- [ACD/Index Name]
1-(4-chlorophenyl)-N-(2-(4-(isopropylamino)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-5-oxopyrrolidine-3-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 130.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.10
ACD/KOC (pH 5.5): 579.85
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.60
ACD/KOC (pH 7.4): 585.47
Polar Surface Area: 130 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 333.2±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-017  (Modified Grain method)
    Subcooled liquid VP: 6.72E-014 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):  7.243
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2634.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -18.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5193
   Biowin2 (Non-Linear Model)     :   0.0786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6708  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4956
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0101
 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):  8.96E-012 Pa (6.72E-014 mm Hg)
  Log Koa (Koawin est  ): 21.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+005 
       Octanol/air (Koa) model:  4.8E+008 
   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 = 250.1952 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  2.235E+004
      Log Koc:  4.349 

 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 = 1.168 (BCF = 14.72)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.838E+017  hours   (1.599E+016 days)
    Half-Life from Model Lake : 4.187E+018  hours   (1.745E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       3.37e-007       1.03         1000       
   Water     13.4            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.44e+003 hr




                    

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