N-(4-{1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)acetamide

Molecular FormulaC₂₂H₂₃N₅O₂
Average mass389.450 Da
Monoisotopic mass389.185181 Da
ChemSpider ID513000

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Names and Synonyms
Database ID(s)

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

Acetamide, N-[4-[1-[[4-(1,1-dimethylethyl)phenyl]methyl]-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]- [ACD/Index Name]

N-(4-{1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)acetamid [German] [ACD/IUPAC Name]

N-(4-{1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)acetamide [ACD/IUPAC Name]

N-(4-{1-[4-(2-Méthyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)acétamide [French] [ACD/IUPAC Name]

Acetamide, N-[4-[1-(4-tert-butylbenzyl)-2-benzimidazolyl]-3-furazanyl]-

N-(4-[1-(4-tert-Butylbenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl)acetamide

N-[4-(1-{[4-(tert-butyl)phenyl]methyl}benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]acetamide

N-[4-[1-[(4-TERT-BUTYLPHENYL)METHYL]BENZIMIDAZOL-2-YL]-1,2,5-OXADIAZOL-3-YL]ACETAMIDE

N-{4-[1-(4-tert-butylbenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl}acetamide

N-{4-[1-(4-tert-Butyl-benzyl)-1H-benzoimidazol-2-yl]-furazan-3-yl}-acetamide

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

A2289/0096422 [DBID]

BAS 02331749 [DBID]

BIM-0047664.P001 [DBID]

CBMicro_047430 [DBID]

MixCom6_002374 [DBID]

ZINC00870601 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  3356 (estimated with error: 89) NIST Spectra mainlib_271006

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:	1.648
Molar Refractivity:	111.9±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	7.60
ACD/LogD (pH 5.5):	5.76
ACD/BCF (pH 5.5):	14176.06
ACD/KOC (pH 5.5):	32601.89
ACD/LogD (pH 7.4):	5.76
ACD/BCF (pH 7.4):	14179.11
ACD/KOC (pH 7.4):	32608.90
Polar Surface Area:	86 Å²
Polarizability:	44.4±0.5 10^-24cm³
Surface Tension:	47.4±7.0 dyne/cm
Molar Volume:	307.8±7.0 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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 9.92E-012 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):  0.1044
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.590E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -12.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.1746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0722  (months      )
   Biowin4 (Primary Survey Model) :   3.3378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2406
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1551
 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):  1.32E-009 Pa (9.92E-012 mm Hg)
  Log Koa (Koawin est  ): 17.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+003 
       Octanol/air (Koa) model:  2.44E+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 =  73.8910 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.86E+004
      Log Koc:  4.456 

 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 = 3.387 (BCF = 2435)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+011  hours   (9.571E+009 days)
    Half-Life from Model Lake : 2.506E+012  hours   (1.044E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00285         3.48         1000       
   Water     4.95            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.1            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

Click to predict properties on the Chemicalize site

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N-(4-{1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)acetamide

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