ChemSpider 2D Image | 2-(2-Methyl-5-nitro-4-(phenylsulfonylmethyl)imidazol-1-yl)ethanol | C13H15N3O5S

2-(2-Methyl-5-nitro-4-(phenylsulfonylmethyl)imidazol-1-yl)ethanol

  • Molecular FormulaC13H15N3O5S
  • Average mass325.340 Da
  • Monoisotopic mass325.073242 Da
  • ChemSpider ID17253366

More details:

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

1H-Imidazole-1-ethanol, 2-methyl-5-nitro-4-[(phenylsulfonyl)methyl]- [ACD/Index Name]
2-(2-Methyl-5-nitro-4-(phenylsulfonylmethyl)imidazol-1-yl)ethanol
2-{2-Methyl-5-nitro-4-[(phenylsulfonyl)methyl]-1H-imidazol-1-yl}ethanol [German] [ACD/IUPAC Name]
2-{2-Methyl-5-nitro-4-[(phenylsulfonyl)methyl]-1H-imidazol-1-yl}ethanol [ACD/IUPAC Name]
2-{2-Méthyl-5-nitro-4-[(phénylsulfonyl)méthyl]-1H-imidazol-1-yl}éthanol [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475999/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 639.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.3±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 80.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 50.62
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 50.62
Polar Surface Area: 126 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 222.5±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-011 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):  2066
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -13.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.3485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1565
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1687
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 14.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  35.2 
   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 =  49.1478 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 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    :  105.6
      Log Koc:  2.024 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.331E+012  hours   (1.388E+011 days)
    Half-Life from Model Lake : 3.634E+013  hours   (1.514E+012 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       0.00038         5.22         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

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