ChemSpider 2D Image | Timiperone | C22H24FN3OS

Timiperone

  • Molecular FormulaC22H24FN3OS
  • Average mass397.509 Da
  • Monoisotopic mass397.162415 Da
  • ChemSpider ID2297930

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Featured data source



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

1-(4-Fluorophenyl)-4-[4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-pipéridinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-4-[4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]butan-1-one
1-(4-Fluorphenyl)-4-[4-(2-thioxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-1-butanon [German] [ACD/IUPAC Name]
1-[1-[3-(4-Fluorobenzoyl)propyl]-4-piperidyl]-2,3-dihydrobenzimidazole-2-thione
1-[1-[3-(4-Fluorobenzoyl)propyl]-4-piperidyl]-2-mercaptobenzimidazole
1-Butanone, 4-[4-(2,3-dihydro-2-thioxo-1H-benzimidazol-1-yl)-1-piperidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
260-880-9 [EINECS]
4-[4-(2,3-Dihydro-2-thioxo-1H-benzimidazol-1-yl)-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone
4525
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

626DQ7N19L [DBID]
D02035 [DBID]
DD 3480 [DBID]
DD-3480 [DBID]
UNII:626DQ7N19L [DBID]
UNII-626DQ7N19L [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 293.0±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 9.99
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 79.21
ACD/KOC (pH 7.4): 509.58
Polar Surface Area: 68 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 302.9±5.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    MP  (exp database):  202 deg C
    Subcooled liquid VP: 1.66E-009 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):  4.513
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2400
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3246
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  310 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.5159 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.091 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.74E+004
      Log Koc:  4.241 

 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 = 1.936 (BCF = 86.25)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.862E+009  hours   (7.757E+007 days)
    Half-Life from Model Lake : 2.031E+010  hours   (8.462E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000321        0.77         1000       
   Water     3.66            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  5.7             3.89e+004    0          
     Persistence Time: 8.32e+003 hr




                    

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