ChemSpider 2D Image | 3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-6-hydroxy-2,4(1H,3H)-quinazolinedione | C22H22FN3O4

3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-6-hydroxy-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC22H22FN3O4
  • Average mass411.426 Da
  • Monoisotopic mass411.159424 Da
  • ChemSpider ID129516

More details:

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

2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-6-hydroxy- [ACD/Index Name]
3-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-6-hydroxy-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-6-hydroxy-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-6-hydroxy-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
115994-49-5 [RN]
2,4(1H,3H)-Quinazolinedione, 3-(2-(4-(4-fluorobenzoyl)-1-piperidinyl)ethyl)-6-hydroxy-
2,4(1H,3H)-QUINAZOLINEDIONE,3-[2-[4-(4-FLUOROBENZOYL)-1-PIPERIDINYL]ETHYL]-6-HYDROXY-, (+)- (9CI)
6-Hydroxyketanserin
94840-70-7 [RN]

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: 1.610
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.05
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 24.57
ACD/KOC (pH 7.4): 242.62
Polar Surface Area: 90 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 307.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-016  (Modified Grain method)
    Subcooled liquid VP: 3.6E-013 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):  34.98
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.698E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -19.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3409
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6066
 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):  4.8E-011 Pa (3.6E-013 mm Hg)
  Log Koa (Koawin est  ): 21.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+004 
       Octanol/air (Koa) model:  7.21E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.0615 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4429
      Log Koc:  3.646 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.206E+017  hours   (3.836E+016 days)
    Half-Life from Model Lake : 1.004E+019  hours   (4.185E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.42e-008       1.78         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 3.58e+003 hr

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