ChemSpider 2D Image | clopimozide | C28H28ClF2N3O

clopimozide

  • Molecular FormulaC28H28ClF2N3O
  • Average mass495.991 Da
  • Monoisotopic mass495.188904 Da
  • ChemSpider ID58909

More details:

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

1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl]-5-chloro-1,3-dihydro-2H-benzimidazol-2-one
1-{1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl}-5-chloro-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorophényl)butyl]-4-pipéridinyl}-5-chloro-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-{1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl}-5-chloro-1,3-dihydro-2H-benzimidazol-2-one
1-{1-[4,4-Bis(4-fluorphenyl)butyl]-4-piperidinyl}-5-chlor-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidinyl]-5-chloro-1,3-dihydro- [ACD/Index Name]
53179-12-7 [RN]
7C6TA32SD2
clopimozide [INN] [USAN]
clopimozide [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3783 [DBID]
AIDS129186 [DBID]
AIDS-129186 [DBID]
BRN 0904611 [DBID]
D02649 [DBID]
NSC 335305 [DBID]
NSC335305 [DBID]
R 29764 [DBID]
R-29764 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.602
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 132.81
ACD/KOC (pH 5.5): 177.24
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 4356.04
ACD/KOC (pH 7.4): 5813.44
Polar Surface Area: 36 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 388.8±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.52E-011 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):  0.004346
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3705
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7864  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7019  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4983
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6814
 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):  1.14E-008 Pa (8.52E-011 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  264 
       Octanol/air (Koa) model:  2.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.4411 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.813E+007
      Log Koc:  7.764 

 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 = 4.027 (BCF = 1.064e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.559E+010  hours   (1.9E+009 days)
    Half-Life from Model Lake : 4.974E+011  hours   (2.072E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.000494        1.38         1000       
   Water     1.08            4.32e+003    1000       
   Soil      57.8            8.64e+003    1000       
   Sediment  41.1            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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