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Search term: AVNSTIVMFUJDDN-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-1-indanone | C23H24FNO2

2-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-1-indanone

  • Molecular FormulaC23H24FNO2
  • Average mass365.441 Da
  • Monoisotopic mass365.179108 Da
  • ChemSpider ID8126619

More details:

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

1H-Inden-1-one, 2-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro- [ACD/Index Name]
2-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-1-indanon [German] [ACD/IUPAC Name]
2-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-1-indanone [ACD/IUPAC Name]
2-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-1-indanone [French] [ACD/IUPAC Name]
2-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-inden-1-one
2-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-indan-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 11.55
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 111.78
ACD/KOC (pH 7.4): 547.50
Polar Surface Area: 37 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 307.4±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  6.588
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-013  atm-m3/mole
   Group Method:   6.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3734
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0056
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2570
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 15.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0778 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.351E+004
      Log Koc:  4.728 

 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 = 1.965 (BCF = 92.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.823E+010  hours   (7.595E+008 days)
    Half-Life from Model Lake : 1.989E+011  hours   (8.286E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       8.99e-007       2.07         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

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