ChemSpider 2D Image | 2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide | C21H22N6O3

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

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID2491739

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-(2-butoxyphenyl)- [ACD/Index Name]
2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide [ACD/IUPAC Name]
2-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-butoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[2-(4-amino(1,2,5-oxadiazol-3-yl))benzimidazolyl]-N-(2-butoxyphenyl)acetamide
2-[2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-N-(2-butoxy-phenyl)-acetamide
cid_3240826

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

A2657/0113287 [DBID]
MLS000043839 [DBID]
SMR000021050 [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: 1.682
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 863.71
ACD/KOC (pH 5.5): 4399.69
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 863.93
ACD/KOC (pH 7.4): 4400.79
Polar Surface Area: 121 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 292.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-016  (Modified Grain method)
    Subcooled liquid VP: 3.53E-013 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):  2.626
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.715 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 :   8.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.069E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -17.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7708
   Biowin2 (Non-Linear Model)     :   0.8922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0691
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8884
 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):  4.71E-011 Pa (3.53E-013 mm Hg)
  Log Koa (Koawin est  ): 20.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+004 
       Octanol/air (Koa) model:  2.41E+008 
   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 =  90.8351 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 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    :  1.827E+004
      Log Koc:  4.262 

 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 = 2.029 (BCF = 106.9)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+016  hours   (5.692E+014 days)
    Half-Life from Model Lake :  1.49E+017  hours   (6.21E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       3.65e-006       2.83         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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