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Search term: MF = 'C_{23}H_{26}ClN_{3}O_{2}'
ChemSpider 2D Image | 4-{1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone | C23H26ClN3O2

4-{1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone

  • Molecular FormulaC23H26ClN3O2
  • Average mass411.924 Da
  • Monoisotopic mass411.171356 Da
  • ChemSpider ID2413183

More details:

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

2-Pyrrolidinone, 4-[1-[2-(2-chlorophenoxy)ethyl]-1H-benzimidazol-2-yl]-1-(1,1-dimethylethyl)- [ACD/Index Name]
4-{1-[2-(2-Chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-{1-[2-(2-Chlorophénoxy)éthyl]-1H-benzimidazol-2-yl}-1-(2-méthyl-2-propanyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-{1-[2-(2-Chlorphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-methyl-2-propanyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(tert-butyl)-4-(1-(2-(2-chlorophenoxy)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(tert-butyl)-4-{1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl}pyrrolidin-2-one
1-tert-butyl-4-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
1-tert-butyl-4-{1-[2-(2-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-tert-butyl-4-{1-[2-(2-chlorophenoxy)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
1-tert-Butyl-4-{1-[2-(2-chloro-phenoxy)-ethyl]-1H-benzoimidazol-2-yl}-pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11788022 [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: 618.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.6±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2435.34
ACD/KOC (pH 5.5): 8763.40
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2927.16
ACD/KOC (pH 7.4): 10533.16
Polar Surface Area: 47 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 330.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1242
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -11.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5818
   Biowin2 (Non-Linear Model)     :   0.2568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6829  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0778
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5618
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  1.87E+004 
   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 = 126.9879 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 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    :  2.07E+005
      Log Koc:  5.316 

 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 = 3.193 (BCF = 1560)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.229E+010  hours   (1.345E+009 days)
    Half-Life from Model Lake : 3.523E+011  hours   (1.468E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000547        2.02         1000       
   Water     2.85            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

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