ChemSpider 2D Image | 2-(4-Amino-1,2,5-oxadiazol-3-yl)-N-(1,1-dimethylethyl)-1H-benzimidazole-1-acetamide | C15H18N6O2

2-(4-Amino-1,2,5-oxadiazol-3-yl)-N-(1,1-dimethylethyl)-1H-benzimidazole-1-acetamide

  • Molecular FormulaC15H18N6O2
  • Average mass314.342 Da
  • Monoisotopic mass314.149109 Da
  • ChemSpider ID587261

More details:

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

1H-Benzimidazole-1-acetamide, 2-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1,1-dimethylethyl)- [ACD/Index Name]
2-(4-Amino-1,2,5-oxadiazol-3-yl)-N-(1,1-dimethylethyl)-1H-benzimidazole-1-acetamide
2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
384860-19-9 [RN]
2-[2-(4-amino(1,2,5-oxadiazol-3-yl))benzimidazolyl]-N-(tert-butyl)acetamide
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(tert-butyl)acetamide
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-tert-butylacetamide
2-[2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-N-tert-butyl-acetamide

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

A2517/0106956 [DBID]
BAS 02720598 [DBID]
MLS000534185 [DBID]
SMR000141622 [DBID]
TimTec1_002358 [DBID]
ZINC00036851 [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: 1.687
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.88
ACD/KOC (pH 5.5): 486.89
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.88
ACD/KOC (pH 7.4): 486.93
Polar Surface Area: 112 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 221.5±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-010 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):  156.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8448e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -15.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3904
   Biowin2 (Non-Linear Model)     :   0.0836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1032  (months      )
   Biowin4 (Primary Survey Model) :   3.3378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9383
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 17.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  1.36E+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 =  73.2430 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 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    :  561.9
      Log Koc:  2.750 

 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 = 0.932 (BCF = 8.554)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+014  hours   (7.444E+012 days)
    Half-Life from Model Lake : 1.949E+015  hours   (8.121E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       2.42e-007       3.5          1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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