ChemSpider 2D Image | Belaperidone | C22H22FN3O2

Belaperidone

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID160707

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(+)-3-(2-((1S,5R,6S)-6-(4-Fluorophenyl)-3-azabicyclo[3.2.0]hept-3-yl)ethyl)quinazoline-2,4(1H,3H)-dione
2,4(1H,3H)-Quinazolinedione, 3-[2-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]hept-3-yl]ethyl]- [ACD/Index Name]
208661-17-0 [RN]
3-{2-[(1S,5R,6S)-6-(4-Fluorophenyl)-3-azabicyclo[3.2.0]hept-3-yl]ethyl}-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-{2-[(1S,5R,6S)-6-(4-Fluorophényl)-3-azabicyclo[3.2.0]hept-3-yl]éthyl}-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-{2-[(1s,5r,6s)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]hept-3-yl]ethyl}quinazoline-2,4(1h,3h)-dione
3-{2-[(1S,5R,6S)-6-(4-Fluorphenyl)-3-azabicyclo[3.2.0]hept-3-yl]ethyl}-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
4DN0TK4892
Belaperidona [Spanish] [INN]
Belaperidone [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7566 [DBID]
LU 111995 [DBID]
LU-111995 [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: 1.609
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.16
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 13.72
ACD/KOC (pH 7.4): 86.06
Polar Surface Area: 53 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 294.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.26E-010 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):  2.432
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3937
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2452
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3127
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 16.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  8.22E+003 
   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 = 140.4068 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 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    :  2.866E+004
      Log Koc:  4.457 

 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 = 2.210 (BCF = 162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+011  hours   (1.08E+010 days)
    Half-Life from Model Lake : 2.828E+012  hours   (1.178E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       5.04e-005       1.83         1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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