ChemSpider 2D Image | Afobazole | C15H21N3O2S

Afobazole

  • Molecular FormulaC15H21N3O2S
  • Average mass307.411 Da
  • Monoisotopic mass307.135437 Da
  • ChemSpider ID8038633

More details:






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

1H-Benzimidazole, 6-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]- [ACD/Index Name]
6-Ethoxy-2-{[2-(4-morpholinyl)ethyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
6-Ethoxy-2-{[2-(4-morpholinyl)ethyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
6-Éthoxy-2-{[2-(4-morpholinyl)éthyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
Afobazole [Wiki]
173352-21-1 [RN]
Afobazole (CM346)
CM 346
FABOMOTIZOLE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.1±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 43.28
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.39
ACD/KOC (pH 7.4): 416.09
Polar Surface Area: 76 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 241.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1331
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2397.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.558E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1805
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1982  (months      )
   Biowin4 (Primary Survey Model) :   3.1836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1617
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0860
 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-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.6372 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.005 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.4
      Log Koc:  2.880 

 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 = 1.040 (BCF = 10.96)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+011  hours   (1.129E+010 days)
    Half-Life from Model Lake : 2.955E+012  hours   (1.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.86e-006       0.7          1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr




                    

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