ChemSpider 2D Image | 5-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one | C18H25N5O4

5-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC18H25N5O4
  • Average mass375.422 Da
  • Monoisotopic mass375.190643 Da
  • ChemSpider ID2230708

More details:

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

2H-Benzimidazol-2-one, 5-[4-(2,2-dimethyl-1-oxopropyl)-1-piperazinyl]-1,3-dihydro-1,3-dimethyl-6-nitro- [ACD/Index Name]
5-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-[4-(2,2-Diméthylpropanoyl)-1-pipérazinyl]-1,3-diméthyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
5-[4-(2,2-Dimethyl-propionyl)-piperazin-1-yl]-1,3-dimethyl-6-nitro-1,3-dihydro-benzoimidazol-2-one
6-[4-(2,2-dimethylpropanoyl)piperazinyl]-1,3-dimethyl-5-nitro-3-hydrobenzimidazol-2-one
708243-65-6 [RN]

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

BAS 09089500 [DBID]
ZINC04458512 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.3±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.55
    ACD/KOC (pH 5.5): 161.75
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.55
    ACD/KOC (pH 7.4): 161.76
    Polar Surface Area: 93 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 293.1±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-011  (Modified Grain method)
    Subcooled liquid VP: 7.9E-009 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):  44.1
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -13.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0847
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6788  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3855
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4237
 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):  1.05E-006 Pa (7.9E-009 mm Hg)
  Log Koa (Koawin est  ): 15.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5102 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2469
      Log Koc:  3.393 

 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 = 0.745 (BCF = 5.563)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+012  hours   (1.624E+011 days)
    Half-Life from Model Lake : 4.253E+013  hours   (1.772E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.43e-007       2.34         1000       
   Water     26.7            4.32e+003    1000       
   Soil      73.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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