InChI=1/C11H12N2O3S/c1-9-3-4-10(16-2)11(7-9)17(14,15)13-6-5-12-8-13/h3-8H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	677931
Empirical Formula:	C₁₁H₁₂N₂O₃S
Molecular Weight:	252.2896
Nominal Mass:	252 Da
Average Mass:	252.2896 Da
Monoisotopic Mass:	252.056862 Da

Systematic Name:

1-[(2-methoxy-5-methylphenyl)sulfonyl]-1H-imidazole

SMILES:

O=S(=O)(c1cc(ccc1OC)C)n2ccnc2 Copy

InChI:

InChI=1/C11H12N2O3S/c1-9-3-4-10(16-2)11(7-9)17(14,15)13-6-5-12-8-13/h3-8H,1-2H3 Copy

InChIKey:

WDCJHCWEIWEZFY-UHFFFAOYAI

Std. InChI:

InChI=1S/C11H12N2O3S/c1-9-3-4-10(16-2)11(7-9)17(14,15)13-6-5-12-8-13/h3-8H,1-2H3 Copy

Std. InChIKey:

WDCJHCWEIWEZFY-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	1.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	69.57 Å²
Index of Refraction:	1.597	Molar Refractivity:	65.92 cm³
Molar Volume:	193.2 cm³	Polarizability:	26.13 10^-24cm³
Surface Tension:	47.9 dyne/cm	Density:	1.3 g/cm³
Flash Point:	234.8 °C	Enthalpy of Vaporization:	72.61 kJ/mol
Boiling Point:	464.6 °C at 760 mmHg	Vapour Pressure:	8.23E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  449.3
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.891E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -8.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0098
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.00861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6015 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.6
      Log Koc:  2.397 

 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 = 0.841 (BCF = 6.928)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+007  hours   (5.559E+005 days)
    Half-Life from Model Lake : 1.456E+008  hours   (6.065E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00101         6.03         1000       
   Water     23.1            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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