ChemSpider 2D Image | 1-(3,5-Dimethylphenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C25H30N4O2

1-(3,5-Dimethylphenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC25H30N4O2
  • Average mass418.531 Da
  • Monoisotopic mass418.236877 Da
  • ChemSpider ID12255588

More details:

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

1-(3,5-Dimethylphenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3,5-Dimethylphenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-(3,5-Diméthylphényl)-4-{1-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(3,5-dimethylphenyl)-4-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(3,5-dimethylphenyl)-4-(1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(3,5-Dimethyl-phenyl)-4-[1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
1-(3,5-dimethylphenyl)-4-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
1-(3,5-dimethylphenyl)-4-{1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-(3,5-dimethylphenyl)-4-{1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
890639-05-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.7±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 8.43
ACD/KOC (pH 5.5): 59.29
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 205.04
ACD/KOC (pH 7.4): 1442.17
Polar Surface Area: 51 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 331.3±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-011 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):  4.951
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -14.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3698
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7320  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2249
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 17.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  1.7E+005 
   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 = 332.4759 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.163 Min
   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    :  2.126E+004
      Log Koc:  4.328 

 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 = 1.713 (BCF = 51.63)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.516E+013  hours   (1.048E+012 days)
    Half-Life from Model Lake : 2.745E+014  hours   (1.144E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.35e-005       0.772        1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.241           3.89e+004    0          
     Persistence Time: 6.84e+003 hr

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