ChemSpider 2D Image | LY-310762 | C24H27FN2O2

LY-310762

  • Molecular FormulaC24H27FN2O2
  • Average mass394.482 Da
  • Monoisotopic mass394.205658 Da
  • ChemSpider ID3488832

More details:






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

1-(2-(4-(4-fluoro-benzoyl)-piperidin-1-yl)-ethyl)-3,3-dimethyl-1,2-dihydro-indol-2-one
1-{2-[4-(4-Fluorbenzoyl)-1-piperidinyl]ethyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-{2-[4-(4-Fluorobenzoyl)-1-pipéridinyl]éthyl}-3,3-diméthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-1,3-dihydro-3,3-dimethyl- [ACD/Index Name]
LY-310,762
LY-310762 [Wiki]
192927-92-7 [RN]
379215-96-0 [RN]
LY 310762
More...

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

Lopac-L-2536 [DBID]
NCGC00015601-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.0±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 28.74
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 221.77
ACD/KOC (pH 7.4): 1275.08
Polar Surface Area: 41 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 336.8±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  2.007
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -12.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4225
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3768  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0398
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8440
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  4.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1073 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.659E+004
      Log Koc:  4.668 

 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 = 1.361 (BCF = 22.97)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+011  hours   (5.621E+009 days)
    Half-Life from Model Lake : 1.472E+012  hours   (6.132E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.79e-006       1.94         1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr




                    

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