ChemSpider 2D Image | (4-Nitro-1H-imidazol-5-yl)methanol | C4H5N3O3

(4-Nitro-1H-imidazol-5-yl)methanol

  • Molecular FormulaC4H5N3O3
  • Average mass143.101 Da
  • Monoisotopic mass143.033096 Da
  • ChemSpider ID10396166

More details:

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

(4-Nitro-1H-imidazol-5-yl)methanol [ACD/IUPAC Name]
(4-Nitro-1H-imidazol-5-yl)methanol [German] [ACD/IUPAC Name]
(4-Nitro-1H-imidazol-5-yl)méthanol [French] [ACD/IUPAC Name]
1H-Imidazole-4-methanol, 5-nitro- [ACD/Index Name]
81246-35-7 [RN]
(5-Nitro-3H-imidazol-4-yl)-methanol
(5-NITRO-3H-IMIDAZOL-4-YL)METHANOL
[81246-35-7] [RN]
1H-Imidazole-4-methanol, 5-nitro- (9CI)
MFCD18808711 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 490.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 250.2±24.6 °C
    Index of Refraction: 1.655
    Molar Refractivity: 31.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.26
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.49
    ACD/LogD (pH 7.4): -0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.98
    Polar Surface Area: 95 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 94.4±3.0 dyne/cm
    Molar Volume: 86.6±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) =  -3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-014  (Modified Grain method)
    Subcooled liquid VP: 5.44E-012 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):  1e+006
       log Kow used: -3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.845E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.24  (KowWin est)
  Log Kaw used:  -20.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8377
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7693  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.4061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4284
 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):  7.25E-010 Pa (5.44E-012 mm Hg)
  Log Koa (Koawin est  ): 16.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  2.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7860 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.26E+018  hours   (1.775E+017 days)
    Half-Life from Model Lake : 4.647E+019  hours   (1.936E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.55e-010       20.1         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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