ChemSpider 2D Image | abaperidone | C25H25FN2O5

abaperidone

  • Molecular FormulaC25H25FN2O5
  • Average mass452.475 Da
  • Monoisotopic mass452.174744 Da
  • ChemSpider ID2301080

More details:

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

183849-43-6 [RN]
40755Z8956
4H-1-Benzopyran-4-one, 7-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-(hydroxymethyl)- [ACD/Index Name]
7-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3-(hydroxymethyl)-4H-1-benzopyran-4-one
7-{3-[4-(6-Fluor-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy}-3-(hydroxymethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-{3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy}-3-(hydroxymethyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-{3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-pipéridinyl]propoxy}-3-(hydroxyméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-(hydroxymethyl)-4H-chromen-4-one
abaperidona [Spanish] [INN]
abaperidone [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7806 [DBID]
FI-8602 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 357.4±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 22.59
ACD/KOC (pH 7.4): 200.71
Polar Surface Area: 85 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 342.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-015  (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):  57.37
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2905.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -16.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9576
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0502
 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  ): 19.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+004 
       Octanol/air (Koa) model:  3.18E+006 
   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 = 364.8277 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.109 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.362500 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.129 Hrs
   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    :  2035
      Log Koc:  3.309 

 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 = 0.820 (BCF = 6.608)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.963E+014  hours   (4.151E+013 days)
    Half-Life from Model Lake : 1.087E+016  hours   (4.529E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.22e-005       0.619        1000       
   Water     8.26            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.9e+003 hr

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