ChemSpider 2D Image | 2-(2-Isobutyl-1H-benzimidazol-1-yl)-N-isopropyl-N-phenylacetamide | C22H27N3O

2-(2-Isobutyl-1H-benzimidazol-1-yl)-N-isopropyl-N-phenylacetamide

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID769768

More details:

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

1H-Benzimidazole-1-acetamide, N-(1-methylethyl)-2-(2-methylpropyl)-N-phenyl- [ACD/Index Name]
2-(2-Isobutyl-1H-benzimidazol-1-yl)-N-isopropyl-N-phenylacetamid [German] [ACD/IUPAC Name]
2-(2-Isobutyl-1H-benzimidazol-1-yl)-N-isopropyl-N-phenylacetamide [ACD/IUPAC Name]
2-(2-Isobutyl-1H-benzimidazol-1-yl)-N-isopropyl-N-phénylacétamide [French] [ACD/IUPAC Name]
2-(2-Isobutyl-benzoimidazol-1-yl)-N-isopropyl-N-phenyl-acetamide
2-[2-(2-methylpropyl)-1H-benzimidazol-1-yl]-N-phenyl-N-(propan-2-yl)acetamide
N-(methylethyl)-2-[2-(2-methylpropyl)benzimidazolyl]-N-phenylacetamide

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

ChemDiv3_015737 [DBID]
ZINC00452111 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±25.4 °C
Index of Refraction: 1.583
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1209.14
ACD/KOC (pH 5.5): 5444.90
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1331.35
ACD/KOC (pH 7.4): 5995.27
Polar Surface Area: 38 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 321.2±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-011  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.1678
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9741
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2330
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1183
 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):  8.69E-007 Pa (6.52E-009 mm Hg)
  Log Koa (Koawin est  ): 13.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7297 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.768E+004
      Log Koc:  4.576 

 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 = 3.421 (BCF = 2636)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+007  hours   (7.464E+005 days)
    Half-Life from Model Lake : 1.954E+008  hours   (8.143E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0294          2.24         1000       
   Water     7.38            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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