ChemSpider 2D Image | 1-(3-Methoxypropyl)-5-nitro-1H-benzimidazole | C11H13N3O3

1-(3-Methoxypropyl)-5-nitro-1H-benzimidazole

  • Molecular FormulaC11H13N3O3
  • Average mass235.239 Da
  • Monoisotopic mass235.095688 Da
  • ChemSpider ID1665212

More details:

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

1-(3-Methoxypropyl)-5-nitro-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(3-Methoxypropyl)-5-nitro-1H-benzimidazole [ACD/IUPAC Name]
1-(3-Méthoxypropyl)-5-nitro-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(3-methoxypropyl)-5-nitro- [ACD/Index Name]
634174-14-4 [RN]
1-(3-methoxypropyl)-5-nitro-1H-1,3-benzodiazole
1-(3-Methoxypropyl)-5-nitro-1H-benzo[d]imidazole
1-(3-methoxypropyl)-5-nitrobenzimidazole
1-methoxy-3-(5-nitrobenzimidazolyl)propane
MFCD03819389 [MDL number]

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

ZINC02874446 [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: 408.1±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.6±30.4 °C
    Index of Refraction: 1.609
    Molar Refractivity: 62.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.13
    ACD/KOC (pH 5.5): 349.20
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.29
    ACD/KOC (pH 7.4): 351.40
    Polar Surface Area: 73 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 179.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-006 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):  326.5
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.953E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -7.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0168
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0077
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0186
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 9.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.000622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.0474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5064 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.8
      Log Koc:  2.133 

 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 = 0.699 (BCF = 4.995)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+006  hours   (5.874E+004 days)
    Half-Life from Model Lake : 1.538E+007  hours   (6.408E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00772         14.7         1000       
   Water     26.6            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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