ChemSpider 2D Image | 5-Amino-4-(5-methyl-1H-benzimidazol-2-yl)-1-octyl-1,2-dihydro-3H-pyrrol-3-one | C20H28N4O

5-Amino-4-(5-methyl-1H-benzimidazol-2-yl)-1-octyl-1,2-dihydro-3H-pyrrol-3-one

  • Molecular FormulaC20H28N4O
  • Average mass340.462 Da
  • Monoisotopic mass340.226318 Da
  • ChemSpider ID12269555

More details:

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

3H-Pyrrol-3-one, 5-amino-1,2-dihydro-4-(6-methyl-1H-benzimidazol-2-yl)-1-octyl- [ACD/Index Name]
5-Amino-4-(5-methyl-1H-benzimidazol-2-yl)-1-octyl-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
5-Amino-4-(5-methyl-1H-benzimidazol-2-yl)-1-octyl-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
5-Amino-4-(5-méthyl-1H-benzimidazol-2-yl)-1-octyl-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
5-Amino-4-(6-methyl-1H-benzimidazol-2-yl)-1-octyl-1,2-dihydro-3H-pyrrol-3-one
2-amino-3-(6-methylbenzimidazol-2-yl)-1-octyl-2-pyrrolin-4-one
5-amino-4-(6-methyl-1H-benzimidazol-2-yl)-1-octyl-2H-pyrrol-3-one
892355-68-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 399.45
ACD/KOC (pH 5.5): 1872.95
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1129.45
ACD/KOC (pH 7.4): 5295.83
Polar Surface Area: 75 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 295.9±3.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  35.7
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.2746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1976
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4468
 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):  6.45E-008 Pa (4.84E-010 mm Hg)
  Log Koa (Koawin est  ): 14.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.5 
       Octanol/air (Koa) model:  149 
   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 = 206.5577 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2.217E+004
      Log Koc:  4.346 

 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 = 2.280 (BCF = 190.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+009  hours   (1.511E+008 days)
    Half-Life from Model Lake : 3.955E+010  hours   (1.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00572         1.14         1000       
   Water     11.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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