ChemSpider 2D Image | W1O4FV809G | C24H26FN3O2

W1O4FV809G

  • Molecular FormulaC24H26FN3O2
  • Average mass407.480 Da
  • Monoisotopic mass407.200897 Da
  • ChemSpider ID65004

More details:

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

279-678-7 [EINECS]
3-(2-(4-(4-Fluorobenzoyl)-1-piperidyl)ethyl)-2,7-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one
3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,7-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one
3-(2-(4-(p-Fluorobenzoyl)piperidino)ethyl)-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
3-[2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl]-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
3-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-2,7-diméthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-2,7-dimethyl-
More...

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

6033 [DBID]
R 50970 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.25
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 51.53
ACD/KOC (pH 7.4): 373.69
Polar Surface Area: 53 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 326.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  1.522
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2447
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5602  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3486
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  6.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.9615 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.075E+005
      Log Koc:  5.610 

 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 = 1.397 (BCF = 24.93)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+012  hours   (8.099E+010 days)
    Half-Life from Model Lake : 2.121E+013  hours   (8.836E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       5.98e-007       0.686        1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement