ChemSpider 2D Image | pirenperone | C23H24FN3O2

pirenperone

  • Molecular FormulaC23H24FN3O2
  • Average mass393.454 Da
  • Monoisotopic mass393.185242 Da
  • ChemSpider ID4681

More details:






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

278-213-5 [EINECS]
3-[2-[4-(p-fluorobenzoyl)piperidino]ethyl]-2-methyl-4h-pyrido[1,2-a]pyrimidin-4-one
3-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-2-méthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2-methyl- [ACD/Index Name]
5065
75444-65-4 [RN]
pirenperona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 47465 [DBID]
DivK1c_006759 [DBID]
EU-0101007 [DBID]
KBio1_001703 [DBID]
KBio2_002064 [DBID]
KBio2_004632 [DBID]
KBio2_007200 [DBID]
KBio3_002629 [DBID]
KBioGR_001180 [DBID]
KBioSS_002064 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 556.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.10
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 23.07
ACD/KOC (pH 7.4): 210.26
Polar Surface Area: 53 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 311.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.45E-009 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):  5.454
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -13.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2380
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5912  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3425
 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):  5.93E-007 Pa (4.45E-009 mm Hg)
  Log Koa (Koawin est  ): 17.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06 
       Octanol/air (Koa) model:  2.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0255 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.516E+005
      Log Koc:  5.401 

 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 = 0.975 (BCF = 9.448)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+012  hours   (1.247E+011 days)
    Half-Life from Model Lake : 3.265E+013  hours   (1.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.21e-007       0.846        1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.316           3.89e+004    0          
     Persistence Time: 7.17e+003 hr




                    

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