ChemSpider 2D Image | N-[4-(1-Octyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]acetamide | C19H25N5O2

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

  • Molecular FormulaC19H25N5O2
  • Average mass355.434 Da
  • Monoisotopic mass355.200836 Da
  • ChemSpider ID470006

More details:

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

Acetamide, N-[4-(1-octyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]- [ACD/Index Name]
N-[4-(1-Octyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-(1-Octyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]acetamide [ACD/IUPAC Name]
N-[4-(1-Octyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(1-octyl-2-benzimidazolyl)-3-furazanyl]-
N-[4-(1-Octyl-1H-benzoimidazol-2-yl)-furazan-3-yl]-acetamide
N-[4-(1-OCTYLBENZIMIDAZOL-2-YL)-1,2,5-OXADIAZOL-3-YL]ACETAMIDE

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

BIM-0001536.P001 [DBID]
CBMicro_001584 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19810.20
ACD/KOC (pH 5.5): 41421.48
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19821.62
ACD/KOC (pH 7.4): 41445.37
Polar Surface Area: 86 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 284.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-013  (Modified Grain method)
    Subcooled liquid VP: 9.67E-011 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):  0.24
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.495E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -11.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4085
 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):  1.29E-008 Pa (9.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  4.6E+003 
   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 =  76.1728 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 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    :  7235
      Log Koc:  3.859 

 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 = 2.248 (BCF = 177.1)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.272E+009  hours   (2.613E+008 days)
    Half-Life from Model Lake : 6.842E+010  hours   (2.851E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0138          3.37         1000       
   Water     7.89            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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