ChemSpider 2D Image | 1-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethanol | C10H11N3O3

1-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethanol

  • Molecular FormulaC10H11N3O3
  • Average mass221.213 Da
  • Monoisotopic mass221.080048 Da
  • ChemSpider ID2134581

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

1-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethanol [ACD/IUPAC Name]
1-(1-Methyl-5-nitro-1H-benzimidazol-2-yl)ethanol [German] [ACD/IUPAC Name]
1-(1-Méthyl-5-nitro-1H-benzimidazol-2-yl)éthanol [French] [ACD/IUPAC Name]
1-(1-Methyl-5-nitro-1H-benzoimidazol-2-yl)-ethanol
1H-Benzimidazole-2-methanol, α,1-dimethyl-5-nitro- [ACD/Index Name]
MFCD00222226 [MDL number]
1-(1-methyl-5-nitro-1H-1,3-benzodiazol-2-yl)ethan-1-ol
1-(1-Methyl-5-nitro-1H-1,3-benzodiazol-2-yl)-ethan-1-ol
1-(1-Methyl-5-nitro-1H-benzo[d]imidazol-2-yl)ethanol
1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00990102 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 433.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 215.8±23.2 °C
    Index of Refraction: 1.663
    Molar Refractivity: 56.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 116.08
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.41
    ACD/KOC (pH 7.4): 116.61
    Polar Surface Area: 84 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 153.0±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  1589
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.1790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0433
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3424
 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):  7.56E-006 Pa (5.67E-008 mm Hg)
  Log Koa (Koawin est  ): 11.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.0458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5898 E-12 cm3/molecule-sec
      Half-Life =     0.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.4
      Log Koc:  1.497 

 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 = -0.503 (BCF = 0.3139)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.278E+008  hours   (2.199E+007 days)
    Half-Life from Model Lake : 5.757E+009  hours   (2.399E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000407        18.9         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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