Found 2751 results

Search term: MF = 'C_{23}H_{26}ClN_{3}O_{2}'
ChemSpider 2D Image | 1-(5-Chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone | C23H26ClN3O2

1-(5-Chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone

  • Molecular FormulaC23H26ClN3O2
  • Average mass411.924 Da
  • Monoisotopic mass411.171356 Da
  • ChemSpider ID12255603

More details:

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

1-(5-Chlor-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(5-Chloro-2-méthoxyphényl)-4-[1-(3-méthylbutyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(5-chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(5-chloro-2-methoxyphenyl)-4-(1-isopentyl-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(5-chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-2-one
1-(5-chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
1-(5-Chloro-2-methoxy-phenyl)-4-[1-(3-methyl-butyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
1-(5-chloro-2-methoxyphenyl)-4-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
847397-52-8 [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: 657.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 2772.99
ACD/KOC (pH 5.5): 8086.41
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6056.10
ACD/KOC (pH 7.4): 17660.43
Polar Surface Area: 47 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 325.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.07037
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7657
   Biowin2 (Non-Linear Model)     :   0.6594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8951  (months      )
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0487
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2980
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  1.11E+003 
   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 = 108.5983 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 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    :  5.406E+004
      Log Koc:  4.733 

 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 = 3.416 (BCF = 2604)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+009  hours   (4.196E+007 days)
    Half-Life from Model Lake : 1.099E+010  hours   (4.577E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0224          2.36         1000       
   Water     5.69            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement