ChemSpider 2D Image | Etibendazole | C18H16FN3O4

Etibendazole

  • Molecular FormulaC18H16FN3O4
  • Average mass357.336 Da
  • Monoisotopic mass357.112488 Da
  • ChemSpider ID64789

More details:

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

(5-(2-(4-Fluorophenyl)-1,3-dioxolan-2-yl)-1H-benzimidazol-2-yl)carbamic Acid Methyl Ester
{5-[2-(4-Fluorophényl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
1XU086MM3H
64420-40-2 [RN]
Carbamic acid, N-[5-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Etibendazol [Spanish] [INN]
Etibendazole [INN] [USAN]
étibendazole [French] [INN]
Etibendazolum [Latin] [INN]
Methyl {5-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl}carbamate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5356 [DBID]
R 34803 [DBID]
NSC313432 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 27.01
ACD/KOC (pH 5.5): 266.83
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.80
ACD/KOC (pH 7.4): 808.03
Polar Surface Area: 85 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 246.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  6.18
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.466 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.566E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0317
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7264  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2091
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0003
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 18.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  3.7E+005 
   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 = 212.5529 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   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    :  640.2
      Log Koc:  2.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.966 (BCF = 92.43)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.365E+013  hours   (9.854E+011 days)
    Half-Life from Model Lake :  2.58E+014  hours   (1.075E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.39e-008       1.21         1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.477           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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