ChemSpider 2D Image | 1-Methyl-5-nitro-2-imidazolemethanol | C5H7N3O3

1-Methyl-5-nitro-2-imidazolemethanol

  • Molecular FormulaC5H7N3O3
  • Average mass157.127 Da
  • Monoisotopic mass157.048737 Da
  • ChemSpider ID63475

More details:

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

(1-Methyl-2-nitro-1H-imidazol-5-yl)methanol [ACD/IUPAC Name]
(1-Methyl-2-nitro-1H-imidazol-5-yl)methanol [German] [ACD/IUPAC Name]
(1-Méthyl-2-nitro-1H-imidazol-5-yl)méthanol [French] [ACD/IUPAC Name]
1H-Imidazole-5-methanol, 1-methyl-2-nitro- [ACD/Index Name]
1-methyl-2-nitro-1H-Imidazole-5-methanol
1-Methyl-5-nitro-2-imidazolemethanol
39070-14-9 [RN]
936-05-0 [RN]
(3-methyl-2-nitro-3h-imidazol-4-yl)-methanol
(3-Methyl-2-nitro-3H-imidazol-4-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D4DG80JB2E [DBID]
BRN 0744944 [DBID]
CCRIS 4693 [DBID]
NSC307224 [DBID]
UNII:D4DG80JB2E [DBID]
UNII-D4DG80JB2E [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 422.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 209.2±26.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 36.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.43
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.95
    ACD/LogD (pH 7.4): -0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.95
    Polar Surface Area: 84 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 66.2±7.0 dyne/cm
    Molar Volume: 101.7±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) =  -0.49
    Log Kow (Exper. database match) =  -0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-007  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  5.718e+004
       log Kow used: -0.35 (expkow database)
       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 :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (exp database)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5264
   Biowin2 (Non-Linear Model)     :   0.3513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5724
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (Koawin est  ): 8.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.0165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7250 E-12 cm3/molecule-sec
      Half-Life =     0.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (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: -0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.734E+007  hours   (2.389E+006 days)
    Half-Life from Model Lake : 6.255E+008  hours   (2.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000341        17.4         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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