ChemSpider 2D Image | 3-[2-[4-[(4-Fluorophenyl)hydroxymethyl]-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione | C22H24FN3O3

3-[2-[4-[(4-Fluorophenyl)hydroxymethyl]-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC22H24FN3O3
  • Average mass397.443 Da
  • Monoisotopic mass397.180176 Da
  • ChemSpider ID137722

More details:






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

2,4(1H,3H)-Quinazolinedione, 3-[2-[4-[(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]ethyl]- [ACD/Index Name]
3-(2-{4-[(4-Fluorophenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-(2-{4-[(4-Fluorophényl)(hydroxy)méthyl]-1-pipéridinyl}éthyl)-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-(2-{4-[(4-Fluorphenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-[2-[4-[(4-Fluorophenyl)hydroxymethyl]-1-piperidinyl]ethyl]-2,4(1H,3H)-quinazolinedione
76330-73-9 [RN]
2,4(1H,3H)-Quinazolinedione, 3-(2-(4-((4-fluorophenyl)hydroxymethyl)-1-piperidinyl)ethyl)-
3-(2-(4-((4-Fluorophenyl)hydroxymethyl)-1-piperidinyl)ethyl)-2,4-(1H,3H)quinazolinedione
Ketanserinol
R 46,742
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 46742 [DBID]
R-46742 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 86.61
Polar Surface Area: 73 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 308.2±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-017  (Modified Grain method)
    Subcooled liquid VP: 4.09E-014 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):  11.88
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -16.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2982
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8191  (months      )
   Biowin4 (Primary Survey Model) :   3.1292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1304
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2250
 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):  5.45E-012 Pa (4.09E-014 mm Hg)
  Log Koa (Koawin est  ): 19.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+005 
       Octanol/air (Koa) model:  1.14E+007 
   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 = 160.5159 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1463
      Log Koc:  3.165 

 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 = 0.838 (BCF = 6.889)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.198E+015  hours   (1.332E+014 days)
    Half-Life from Model Lake : 3.489E+016  hours   (1.454E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       7.72e-005       1.6          1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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