ChemSpider 2D Image | 1-(2-Methoxyphenyl)-4-(1-pentyl-1H-benzimidazol-2-yl)-2-pyrrolidinone | C23H27N3O2

1-(2-Methoxyphenyl)-4-(1-pentyl-1H-benzimidazol-2-yl)-2-pyrrolidinone

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID2900213

More details:






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

1-(2-Methoxyphenyl)-4-(1-pentyl-1H-benzimidazol-2-yl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-4-(1-pentyl-1H-benzimidazol-2-yl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-4-(1-pentyl-1H-benzimidazol-2-yl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(2-methoxyphenyl)-4-(1-pentyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
1-(2-methoxyphenyl)-4-(1-pentyl-1H-benzimidazol-2-yl)pyrrolidin-2-one
1-(2-Methoxy-phenyl)-4-(1-pentyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one
1-(2-methoxyphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
845649-48-1 [RN]
AC1MUJQZ
AGN-PC-0KY9OY
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 630.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 1847.12
ACD/KOC (pH 5.5): 6008.75
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4119.69
ACD/KOC (pH 7.4): 13401.50
Polar Surface Area: 47 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 317.0±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.3531
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0730
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2049
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0115
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  222 
   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 = 112.3004 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 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    :  3.982E+004
      Log Koc:  4.600 

 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 = 2.976 (BCF = 946)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.154E+008  hours   (2.981E+007 days)
    Half-Life from Model Lake : 7.805E+009  hours   (3.252E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.036           2.29         1000       
   Water     11.1            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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