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ChemSpider 2D Image | N-(1-Methylbenzimidazol-5-Yl)acetamide | C10H11N3O

N-(1-Methylbenzimidazol-5-Yl)acetamide

  • Molecular FormulaC10H11N3O
  • Average mass189.214 Da
  • Monoisotopic mass189.090210 Da
  • ChemSpider ID836514

More details:

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

Acetamide, N-(1-methyl-1H-benzimidazol-5-yl)- [ACD/Index Name]
N-(1-Methyl-1H-benzimidazol-5-yl)acetamid [German] [ACD/IUPAC Name]
N-(1-Methyl-1H-benzimidazol-5-yl)acetamide [ACD/IUPAC Name]
N-(1-Méthyl-1H-benzimidazol-5-yl)acétamide [French] [ACD/IUPAC Name]
N-(1-Methylbenzimidazol-5-Yl)acetamide
90839-91-1 [RN]
Benzimidazole, 5-acetamido-1-methyl- (7CI)
BENZO[D]IMIDAZOLE,5-ACETAMIDO-1-METHYL-
MFCD04141590
N-(1-methyl-1H-1,3-benzodiazol-5-yl)acetamide
More...

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

BAS 01403631 [DBID]
MLS000122249 [DBID]
SMR000119698 [DBID]
ZINC00577551 [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: 1.628
Molar Refractivity: 54.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 48.83
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.88
Polar Surface Area: 47 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 152.3±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  8641
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -9.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3095
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 10.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2380 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246
      Log Koc:  2.391 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.989E+007  hours   (3.745E+006 days)
    Half-Life from Model Lake : 9.806E+008  hours   (4.086E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00018         1.28         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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