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Search term: MF = 'C_{16}H_{20}N_{4}O'
ChemSpider 2D Image | 5-Amino-4-(1H-benzimidazol-2-yl)-1-(3-methylbutyl)-1,2-dihydro-3H-pyrrol-3-one | C16H20N4O

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

  • Molecular FormulaC16H20N4O
  • Average mass284.356 Da
  • Monoisotopic mass284.163696 Da
  • ChemSpider ID1501118

More details:

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

3H-Pyrrol-3-one, 5-amino-4-(1H-benzimidazol-2-yl)-1,2-dihydro-1-(3-methylbutyl)- [ACD/Index Name]
5-Amino-4-(1H-benzimidazol-2-yl)-1-(3-methylbutyl)-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
5-Amino-4-(1H-benzimidazol-2-yl)-1-(3-methylbutyl)-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
5-Amino-4-(1H-benzimidazol-2-yl)-1-(3-méthylbutyl)-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
5-amino-4-(1H-benzimidazol-2-yl)-1-(3-methylbutyl)-2H-pyrrol-3-one
5-amino-4-(1H-benzimidazol-2-yl)-1-isopentyl-1,2-dihydro-3H-pyrrol-3-one
5-amino-4-(1H-benzo[d]imidazol-2-yl)-1-isopentyl-1H-pyrrol-3(2H)-one
5-Amino-4-(1H-benzoimidazol-2-yl)-1-(3-methyl-butyl)-1,2-dihydro-pyrrol-3-one
881044-20-8 [RN]
ZINC03980039

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

MLS000559058 [DBID]
SMR000149374 [DBID]
ZINC02356789 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.0±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 5.28
    ACD/KOC (pH 5.5): 95.22
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.96
    ACD/KOC (pH 7.4): 179.82
    Polar Surface Area: 75 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 230.4±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  4692
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33721 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 :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.528E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.0694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0339
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2281
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  3.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.4728 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1829
      Log Koc:  3.262 

 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 = 0.667 (BCF = 4.647)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.511E+009  hours   (3.546E+008 days)
    Half-Life from Model Lake : 9.285E+010  hours   (3.869E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000138        1.32         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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