ChemSpider 2D Image | 1,3-Diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one | C11H13N3O3

1,3-Diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC11H13N3O3
  • Average mass235.239 Da
  • Monoisotopic mass235.095688 Da
  • ChemSpider ID613576

More details:

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

1,3-Diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Diéthyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-diethyl-1,3-dihydro-5-nitro- [ACD/Index Name]
1,3-Diethyl-5-nitro-1,3-dihydro-benzoimidazol-2-one
1,3-Diethyl-5-nitro-1H-benzo[d]imidazol-2(3H)-one
1,3-diethyl-5-nitro-3-hydrobenzimidazol-2-one
1,3-diethyl-5-nitrobenzimidazol-2-one
24786-47-8 [RN]
MFCD02625639 [MDL number]

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

A2394/0101374 [DBID]
EU-0085974 [DBID]
MLS000577133 [DBID]
SMR000197242 [DBID]
ZINC00087290 [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: 358.5±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.6±22.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.95
    ACD/KOC (pH 5.5): 327.85
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.95
    ACD/KOC (pH 7.4): 327.85
    Polar Surface Area: 69 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 184.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-005 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):  136.9
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3305
   Biowin2 (Non-Linear Model)     :   0.0552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0510
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2286
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  0.000743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.0561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8051 E-12 cm3/molecule-sec
      Half-Life =     1.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.3
      Log Koc:  2.349 

 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 = 1.039 (BCF = 10.93)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.109E+005  hours   (2.545E+004 days)
    Half-Life from Model Lake : 6.664E+006  hours   (2.777E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0132          29.2         1000       
   Water     18.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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