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Search term: MF = 'C_{15}H_{10}ClN_{3}O_{3}S'
ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]ethanone | C15H10ClN3O3S

1-(1,3-Benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]ethanone

  • Molecular FormulaC15H10ClN3O3S
  • Average mass347.776 Da
  • Monoisotopic mass347.013153 Da
  • ChemSpider ID1436245

More details:

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

1-(1,3-Benzodioxol-5-yl)-2-[(6-chlor-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1,3-benzodioxol-5-yl)-2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)thio]- [ACD/Index Name]
850156-78-4 [RN]

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

ZINC02216969 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 600.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.9±34.3 °C
    Index of Refraction: 1.750
    Molar Refractivity: 86.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.93
    ACD/KOC (pH 5.5): 484.50
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 15.86
    ACD/KOC (pH 7.4): 192.37
    Polar Surface Area: 102 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 90.6±5.0 dyne/cm
    Molar Volume: 213.1±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 6.71E-010 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):  720.6
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2188.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -14.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2883
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.1389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0915
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9780
 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):  8.95E-008 Pa (6.71E-010 mm Hg)
  Log Koa (Koawin est  ): 15.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  1.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.9767 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.845 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.04
      Log Koc:  1.613 

 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 = 0.155 (BCF = 1.427)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.593E+013  hours   (1.081E+012 days)
    Half-Life from Model Lake : 2.829E+014  hours   (1.179E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.33e-007       0.741        1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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