ChemSpider 2D Image | halopemide | C21H22ClFN4O2

halopemide

  • Molecular FormulaC21H22ClFN4O2
  • Average mass416.876 Da
  • Monoisotopic mass416.141541 Da
  • ChemSpider ID58938

More details:

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

59831-65-1 [RN]
Benzamide, N-[2-[4-(5-chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-4-fluoro- [ACD/Index Name]
FEMA 4253
halopemida [Spanish] [INN]
halopemide [INN] [USAN]
halopémide [French] [INN]
halopemidum [Latin] [INN]
MFCD00866684
N-(2-(4-(5-Chloro-2-oxo-1-benzimidazolinyl)piperidino)ethyl)-p-fluorobenzamide
N-[2-[4-(5-Chloro-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-4-fluorobenzamide
More...

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

65Q28TV0ZY [DBID]
D02665 [DBID]
NSC 354856 [DBID]
NSC354856 [DBID]
R 34301 [DBID]
R-34301 [DBID]
UNII:65Q28TV0ZY [DBID]
UNII-65Q28TV0ZY [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: 1.612
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 14.86
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 145.54
ACD/KOC (pH 7.4): 756.53
Polar Surface Area: 65 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 311.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-013  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  17.57
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  491.9 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 :   1.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -17.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8122
 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):  6.17E-009 Pa (4.63E-011 mm Hg)
  Log Koa (Koawin est  ): 19.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  486 
       Octanol/air (Koa) model:  1.35E+007 
   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 = 184.7872 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  7.295E+004
      Log Koc:  4.863 

 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 = 1.226 (BCF = 16.83)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.478E+015  hours   (3.533E+014 days)
    Half-Life from Model Lake : 9.249E+016  hours   (3.854E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.42e-008       1.37         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.71e+003 hr

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