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Search term: MF = 'C_{16}H_{24}N_{4}O'
ChemSpider 2D Image | 3-Cyclopentyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]-1-propanone | C16H24N4O

3-Cyclopentyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC16H24N4O
  • Average mass288.388 Da
  • Monoisotopic mass288.195007 Da
  • ChemSpider ID3882663

More details:

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

1-Propanone, 3-cyclopentyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
3-Cyclopentyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
3-Cyclopentyl-1-[4-(2-pyrimidinyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
3-Cyclopentyl-1-[4-(2-pyrimidinyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
3-cyclopentyl-1-(4-pyrimidin-2-ylpiperazinyl)propan-1-one
3-cyclopentyl-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
MFCD03395559

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 53.35
ACD/KOC (pH 5.5): 556.10
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.29
ACD/KOC (pH 7.4): 722.22
Polar Surface Area: 49 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 251.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-008  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  58.67
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2346.5 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-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.756E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6151
   Biowin2 (Non-Linear Model)     :   0.3502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1897
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9616
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.0223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3456 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1159
      Log Koc:  3.064 

 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 = 1.453 (BCF = 28.39)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.849E+006  hours   (2.437E+005 days)
    Half-Life from Model Lake :  6.38E+007  hours   (2.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00177         3.45         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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