ChemSpider 2D Image | 8-(3,5-Dimethyl-1-piperidinyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine | C22H25FN4

8-(3,5-Dimethyl-1-piperidinyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC22H25FN4
  • Average mass364.459 Da
  • Monoisotopic mass364.206329 Da
  • ChemSpider ID2481021

More details:

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

5H-Cyclopenta[d]pyrazolo[1,5-a]pyrimidine, 8-(3,5-dimethyl-1-piperidinyl)-2-(4-fluorophenyl)-6,7-dihydro- [ACD/Index Name]
8-(3,5-Dimethyl-1-piperidinyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
8-(3,5-Diméthyl-1-pipéridinyl)-2-(4-fluorophényl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
8-(3,5-Dimethyl-1-piperidinyl)-2-(4-fluorphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]

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

ASN 08735078 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1079.24
ACD/KOC (pH 5.5): 4650.30
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1548.18
ACD/KOC (pH 7.4): 6670.90
Polar Surface Area: 33 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 276.2±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.86E-008 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):  0.01301
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3319
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5198
 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):  9.15E-006 Pa (6.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1054 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.513E+005
      Log Koc:  5.400 

 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 = 4.340 (BCF = 2.189e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.575E+007  hours   (2.74E+006 days)
    Half-Life from Model Lake : 7.173E+008  hours   (2.989E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.000283        1.1          1000       
   Water     0.797           4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  44.7            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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