ChemSpider 2D Image | 2-[1-(2-Chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]-N-[4-(4-morpholinyl)phenyl]acetamide | C23H21ClN6O3

2-[1-(2-Chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]-N-[4-(4-morpholinyl)phenyl]acetamide

  • Molecular FormulaC23H21ClN6O3
  • Average mass464.904 Da
  • Monoisotopic mass464.136353 Da
  • ChemSpider ID1187018

More details:

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

2-[1-(2-Chlorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]-N-[4-(4-morpholinyl)phenyl]acetamide [ACD/IUPAC Name]
2-[1-(2-Chlorophényl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]-N-[4-(4-morpholinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-[1-(2-Chlorphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]-N-[4-(4-morpholinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
5H-Pyrazolo[3,4-d]pyrimidine-5-acetamide, 1-(2-chlorophenyl)-1,4-dihydro-N-[4-(4-morpholinyl)phenyl]-4-oxo- [ACD/Index Name]

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

ASN 07186856 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 90.37
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.05
ACD/KOC (pH 7.4): 252.13
Polar Surface Area: 92 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 316.8±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  83.06
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.101E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -19.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2115
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5933  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2802
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3075
 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):  2.08E-011 Pa (1.56E-013 mm Hg)
  Log Koa (Koawin est  ): 21.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+005 
       Octanol/air (Koa) model:  3.22E+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 = 194.9453 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 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    :  4659
      Log Koc:  3.668 

 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 = 0.345 (BCF = 2.215)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+018  hours   (1.232E+017 days)
    Half-Life from Model Lake : 3.225E+019  hours   (1.344E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.07e-008       1.32         1000       
   Water     40.7            4.32e+003    1000       
   Soil      59.2            8.64e+003    1000       
   Sediment  0.0991          3.89e+004    0          
     Persistence Time: 1.92e+003 hr

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