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Search term: CAHHWKPTYNNMOV-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(1H-Benzimidazol-1-yl)-N-(2-phenylethyl)acetamide | C17H17N3O

2-(1H-Benzimidazol-1-yl)-N-(2-phenylethyl)acetamide

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.137177 Da
  • ChemSpider ID622289

More details:

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

1H-Benzimidazole-1-acetamide, N-(2-phenylethyl)- [ACD/Index Name]
2-(1H-Benzimidazol-1-yl)-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-1-yl)-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-1-yl)-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-benzimidazolyl-N-(2-phenylethyl)acetamide
2-Benzoimidazol-1-yl-N-phenethyl-acetamide
Acetamide, 2-(benzoimidazol-1-yl)-N-phenethyl-

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

A3141/0132842 [DBID]
ZINC00107144 [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: 84.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.13
ACD/KOC (pH 5.5): 304.64
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.21
ACD/KOC (pH 7.4): 320.23
Polar Surface Area: 47 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 238.2±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-009 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):  38.45
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.917E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -10.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5377
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9046 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.636E+004
      Log Koc:  4.214 

 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 = 1.666 (BCF = 46.29)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+009  hours   (1.461E+008 days)
    Half-Life from Model Lake : 3.826E+010  hours   (1.594E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000346        4.85         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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