ChemSpider 2D Image | 2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N,N-diisopropylacetamide | C21H30N4O2

2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N,N-diisopropylacetamide

  • Molecular FormulaC21H30N4O2
  • Average mass370.488 Da
  • Monoisotopic mass370.236877 Da
  • ChemSpider ID21279020

More details:

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

1H-Benzimidazole-1-acetamide, 2-(1-acetyl-2-pyrrolidinyl)-N,N-bis(1-methylethyl)- [ACD/Index Name]
2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N,N-diisopropylacetamid [German] [ACD/IUPAC Name]
2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N,N-diisopropylacetamide [ACD/IUPAC Name]
2-[2-(1-Acétyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N,N-diisopropylacétamide [French] [ACD/IUPAC Name]
2-[2-(1-Acetylpyrrolidin-2-yl)-1H-benzimidazol-1-yl]-N,N-diisopropylacetamide
2-[2-(1-acetylpyrrolidin-2-yl)-1H-benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
2-[2-(1-acetylpyrrolidin-2-yl)benzimidazolyl]-N,N-bis(methylethyl)acetamide
2-[2-(1-Acetyl-pyrrolidin-2-yl)-benzoimidazol-1-yl]-N,N-diisopropyl-acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 44.74
ACD/KOC (pH 5.5): 516.74
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.44
ACD/KOC (pH 7.4): 559.45
Polar Surface Area: 58 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 312.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-012  (Modified Grain method)
    Subcooled liquid VP: 9.51E-010 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):  14.69
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9915
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1044
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7119
 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):  1.27E-007 Pa (9.51E-010 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8730 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+004
      Log Koc:  4.349 

 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 = 1.554 (BCF = 35.85)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.367E+010  hours   (2.653E+009 days)
    Half-Life from Model Lake : 6.946E+011  hours   (2.894E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.000203        1.78         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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