ChemSpider 2D Image | Ketanserin | C22H22FN3O3

Ketanserin

  • Molecular FormulaC22H22FN3O3
  • Average mass395.427 Da
  • Monoisotopic mass395.164520 Da
  • ChemSpider ID3690

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Featured data source



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

2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]- [ACD/Index Name]
277-680-2 [EINECS]
3-(2-{4-[(4-fluorophenyl)carbonyl]piperidin-1-yl}ethyl)quinazoline-2,4(1H,3H)-dione
3-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-{2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione
5087
74050-98-9 [RN]
KET
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97F9DE4CT4 [DBID]
C07464 [DBID]
D02363 [DBID]
NCGC00024865-01 [DBID]
R 41468 [DBID]
R-41468 [DBID]
SPBio_001726 [DBID]
Spectrum2_001713 [DBID]
Tocris-0908 [DBID]
UNII:97F9DE4CT4 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 10.28
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 65.74
ACD/KOC (pH 7.4): 498.54
Polar Surface Area: 70 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 308.7±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) =  3.02
    Log Kow (Exper. database match) =  3.29
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    MP  (exp database):  231 deg C
    Subcooled liquid VP: 4.69E-011 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):  5.066
       log Kow used: 3.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.562 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (exp database)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7827
 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):  6.25E-009 Pa (4.69E-011 mm Hg)
  Log Koa (Koawin est  ): 18.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  480 
       Octanol/air (Koa) model:  9.44E+005 
   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 = 156.0374 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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    :  2735
      Log Koc:  3.437 

 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 = 0.993 (BCF = 9.847)
       log Kow used: 3.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.389E+013  hours   (3.912E+012 days)
    Half-Life from Model Lake : 1.024E+015  hours   (4.268E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.29e-007       1.65         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr




                    

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