ChemSpider 2D Image | 2-(((6-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,5-dimethylpyridin-4-ol | C16H17N3O3S

2-(((6-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,5-dimethylpyridin-4-ol

  • Molecular FormulaC16H17N3O3S
  • Average mass331.389 Da
  • Monoisotopic mass331.099060 Da
  • ChemSpider ID8016241

More details:

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

2-(((6-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,5-dimethylpyridin-4-ol
2-{[(6-Methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-3,5-dimethyl-4(1H)-pyridinon [German] [ACD/IUPAC Name]
2-{[(6-Methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone [ACD/IUPAC Name]
2-{[(6-Méthoxy-1H-benzimidazol-2-yl)sulfinyl]méthyl}-3,5-diméthyl-4(1H)-pyridinone [French] [ACD/IUPAC Name]
301669-82-9 [RN]
4(1H)-Pyridinone, 2-[[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-3,5-dimethyl- [ACD/Index Name]
2-(((6-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)m
2-[(5-methoxy-1H-1,3-benzodiazol-2-ylsulfinyl)methyl]-3,5-dimethyl-1H-pyridin-4-one
2-[(5-METHOXY-3H-1,3-BENZODIAZOL-2-YLSULFINYL)METHYL]-3,5-DIMETHYL-1H-PYRIDIN-4-ONE
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-1H-pyridin-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.6±32.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 89.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.60
    ACD/KOC (pH 5.5): 68.55
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.51
    ACD/KOC (pH 7.4): 66.16
    Polar Surface Area: 103 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 76.4±5.0 dyne/cm
    Molar Volume: 231.9±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-013  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  4198
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1867e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -18.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8823
   Biowin2 (Non-Linear Model)     :   0.7700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2270
 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):  1.27E-008 Pa (9.5E-011 mm Hg)
  Log Koa (Koawin est  ): 19.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  2.07E+007 
   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 = 196.5082 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  143.2
      Log Koc:  2.156 

 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 = 0.462 (BCF = 2.897)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+017  hours   (4.719E+015 days)
    Half-Life from Model Lake : 1.236E+018  hours   (5.148E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.77e-009       0.767        1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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