ChemSpider 2D Image | 5H-cyclopenta[d]pyrimidin-4-ol, 2-[4-(diphenylmethyl)-1-piperazinyl]-6,7-dihydro- | C24H26N4O

5H-cyclopenta[d]pyrimidin-4-ol, 2-[4-(diphenylmethyl)-1-piperazinyl]-6,7-dihydro-

  • Molecular FormulaC24H26N4O
  • Average mass386.489 Da
  • Monoisotopic mass386.210663 Da
  • ChemSpider ID4965524

More details:

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

2-[4-(Diphenylmethyl)-1-piperazinyl]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one [ACD/IUPAC Name]
2-[4-(Diphénylméthyl)-1-pipérazinyl]-1,5,6,7-tétrahydro-4H-cyclopenta[d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[d]pyrimidin-4-one, 2-[4-(diphenylmethyl)-1-piperazinyl]-3,5,6,7-tetrahydro- [ACD/Index Name]
5H-cyclopenta[d]pyrimidin-4-ol, 2-[4-(diphenylmethyl)-1-piperazinyl]-6,7-dihydro-
2-(4-benzhydrylpiperazin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
2-(4-Benzhydryl-piperazin-1-yl)-3,5,6,7-tetrahydro-cyclopentapyrimidin-4-one
2-(4-Benzhydryl-piperazin-1-yl)-6,7-dihydro-5H-cyclopentapyrimidin-4-ol
2-[4-(diphenylmethyl)piperazin-1-yl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
2-[4-(diphenylmethyl)piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
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    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: 1.682
    Molar Refractivity: 115.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 33.97
    ACD/KOC (pH 5.5): 335.47
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.47
    ACD/KOC (pH 7.4): 814.58
    Polar Surface Area: 48 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 304.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.88E-011 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):  89.53
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  885.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.2489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1343  (months      )
   Biowin4 (Primary Survey Model) :   3.0119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3120
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5637
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.5048 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.509 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.696E+007
      Log Koc:  7.229 

 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 = 0.758 (BCF = 5.733)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.305E+012  hours   (2.21E+011 days)
    Half-Life from Model Lake : 5.787E+013  hours   (2.411E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000147        0.714        1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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