ChemSpider 2D Image | lenperone | C22H23F2NO2

lenperone

  • Molecular FormulaC22H23F2NO2
  • Average mass371.420 Da
  • Monoisotopic mass371.169678 Da
  • ChemSpider ID30207

More details:






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

13P4GX22ES
1-Butanone, 4-[4-(4-fluorobenzoyl)-1-piperidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
246-399-7 [EINECS]
24677-86-9 [RN]
24678-13-5 [RN]
3237
4-[4-(4-Fluorbenzoyl)-1-piperidinyl]-1-(4-fluorphenyl)-1-butanon [German] [ACD/IUPAC Name]
4-[4-(4-Fluorobenzoyl)-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone [ACD/IUPAC Name]
4-[4-(4-Fluorobenzoyl)-1-pipéridinyl]-1-(4-fluorophényl)-1-butanone [French] [ACD/IUPAC Name]
4-[4-(4-Fluorobenzoyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
More...

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

AHR 2277 [DBID]
AHR-2277 [DBID]
AIDS156232 [DBID]
AIDS-156232 [DBID]
ASN 07615812 [DBID]
BRN 1554429 [DBID]
D02668 [DBID]
NSC303301 [DBID]
NSC303301 (HYDROCHLORIDE) [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 261.0±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 11.35
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 97.91
ACD/KOC (pH 7.4): 578.96
Polar Surface Area: 37 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 313.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  8.313
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   8.29E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.760E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2409
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1486
 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):  8.52E-005 Pa (6.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0091 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.797E+004
      Log Koc:  4.681 

 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 = 1.841 (BCF = 69.38)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.361E+009  hours   (5.671E+007 days)
    Half-Life from Model Lake : 1.485E+010  hours   (6.187E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       3.61e-006       2.16         1000       
   Water     3.69            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr




                    

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