Found 1 result

Search term: amiperone (Found by approved synonym)
ChemSpider 2D Image | Amiperone | C24H28ClFN2O2

Amiperone

  • Molecular FormulaC24H28ClFN2O2
  • Average mass430.943 Da
  • Monoisotopic mass430.182343 Da
  • ChemSpider ID64255

More details:

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

1580-71-8 [RN]
4-(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-N,N-dimethyl-4-piperidinecarboxamide
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-N,N-dimethyl-4-piperidinecarboxamide [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-[4-(4-fluorophényl)-4-oxobutyl]-N,N-diméthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-N,N-dimethylpiperidine-4-carboxamide
4-(4-Chlorophenyl)-4-[(dimethylamino)carbonyl]-1-[3-(4-fluorobenzo yl)propyl]piperidine
4-(4-Chlorphenyl)-1-[4-(4-fluorphenyl)-4-oxobutyl]-N,N-dimethyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-N,N-dimethyl- [ACD/Index Name]
Amiperona [Spanish] [INN]
Amiperone [INN]
More...

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

1605 [DBID]
AIDS127579 [DBID]
AIDS-127579 [DBID]
BRN 0501454 [DBID]
NSC 170979 [DBID]
NSC170979 [DBID]
R 2962 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 22.66
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 203.16
ACD/KOC (pH 7.4): 1107.78
Polar Surface Area: 41 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 361.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.3809
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6222
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0897  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2597
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  2.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3421 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.586E+005
      Log Koc:  5.555 

 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 = 1.807 (BCF = 64.14)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.689E+012  hours   (1.12E+011 days)
    Half-Life from Model Lake : 2.933E+013  hours   (1.222E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       9.31e-008       1.94         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement