ChemSpider 2D Image | Ethanol, 2-[(2-methyl-4-nitro-1H-imidazol-5-yl)thio]- | C6H9N3O3S

Ethanol, 2-[(2-methyl-4-nitro-1H-imidazol-5-yl)thio]-

  • Molecular FormulaC6H9N3O3S
  • Average mass203.219 Da
  • Monoisotopic mass203.036469 Da
  • ChemSpider ID3010986

More details:

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

2-[(2-Methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol [German] [ACD/IUPAC Name]
2-[(2-Methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]ethanol [ACD/IUPAC Name]
2-[(2-Méthyl-5-nitro-1H-imidazol-4-yl)sulfanyl]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(2-methyl-4-nitro-1H-imidazol-5-yl)thio]-
Ethanol, 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)thio]- [ACD/Index Name]
2-(2-methyl-4-nitroimidazol-5-ylthio)ethan-1-ol
2-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-ethanol
2-[(2-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)SULFANYL]ETHAN-1-OL
2-[(2-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]ethanol
2-[(2-METHYL-5-NITRO-3H-IMIDAZOL-4-YL)SULFANYL]ETHANOL

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

A3960/0168738 [DBID]
ZINC02368971 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 505.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 259.3±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 47.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.15
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.92
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.67
    Polar Surface Area: 120 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 81.3±5.0 dyne/cm
    Molar Volume: 135.0±5.0 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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  6350
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -12.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.3339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4350
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2577 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.613E+010  hours   (1.505E+009 days)
    Half-Life from Model Lake : 3.942E+011  hours   (1.642E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.41e-005       5.21         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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