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ChemSpider 2D Image | 1-tert-Butyl-4-[1-(2-phenoxy-ethyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one | C23H27N3O2

1-tert-Butyl-4-[1-(2-phenoxy-ethyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID2413182

More details:






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

1-(2-Methyl-2-propanyl)-4-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-4-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-4-[1-(2-phénoxyéthyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-tert-Butyl-4-[1-(2-phenoxy-ethyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
2-Pyrrolidinone, 1-(1,1-dimethylethyl)-4-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(tert-butyl)-4-(1-(2-phenoxyethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(tert-butyl)-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
1-tert-butyl-4-[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
1-tert-butyl-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]-2-pyrrolidone
1-tert-butyl-4-[1-(2-phenoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
More...

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

BAS 11788015 [DBID]
MLS000552148 [DBID]
SMR000145862 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 596.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.7±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 579.50
ACD/KOC (pH 5.5): 3095.47
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.62
ACD/KOC (pH 7.4): 3891.99
Polar Surface Area: 47 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 321.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.7199
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9087
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9877  (months      )
   Biowin4 (Primary Survey Model) :   3.3686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1823
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0368
 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):  5.73E-008 Pa (4.3E-010 mm Hg)
  Log Koa (Koawin est  ): 16.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.3 
       Octanol/air (Koa) model:  3.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2133 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 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    :  1.252E+005
      Log Koc:  5.098 

 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 = 2.697 (BCF = 497.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.289E+010  hours   (9.537E+008 days)
    Half-Life from Model Lake : 2.497E+011  hours   (1.04E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000744        1.81         1000       
   Water     7.93            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.35            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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