ChemSpider 2D Image | Thieno[2,3-b:4,5-b']dipyridin-2(1H)-one, 9-(4-chlorophenyl)-4-hydroxy-7-methyl- | C17H11ClN2O2S

Thieno[2,3-b:4,5-b']dipyridin-2(1H)-one, 9-(4-chlorophenyl)-4-hydroxy-7-methyl-

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID797789

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

9-(4-Chlorophenyl)-2-hydroxy-7-methylpyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-one [ACD/IUPAC Name]
9-(4-Chlorophényl)-2-hydroxy-7-méthylpyrido[2',3':4,5]thiéno[2,3-b]pyridin-4(1H)-one [French] [ACD/IUPAC Name]
9-(4-Chlorophenyl)-4-hydroxy-7-methylpyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one
9-(4-Chlorphenyl)-2-hydroxy-7-methylpyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-on [German] [ACD/IUPAC Name]
Thieno[2,3-b:4,5-b']dipyridin-2(1H)-one, 9-(4-chlorophenyl)-4-hydroxy-7-methyl-
Thieno[2,3-b:4,5-b']dipyridin-4(1H)-one, 9-(4-chlorophenyl)-2-hydroxy-7-methyl- [ACD/Index Name]
340817-90-5 [RN]
9-(4-chlorophenyl)-4-hydroxy-7-methylthieno[2,3-b:4,5-b']dipyridin-2(1H)-one
9-(4-chlorophenyl)-7-methylthieno[2,3-b:4,5-b']dipyridine-2,4-diol
AC1LIXW6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00497821 [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: 552.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 288.1±30.1 °C
    Index of Refraction: 1.740
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 90 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 70.8±3.0 dyne/cm
    Molar Volume: 227.4±3.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  195.1
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -14.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.0407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1079  (months      )
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0706
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  3.21E+003 
   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 = 113.1078 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  1791
      Log Koc:  3.253 

 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 = 0.693 (BCF = 4.934)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.959E+012  hours   (3.733E+011 days)
    Half-Life from Model Lake : 9.773E+013  hours   (4.072E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       9.7e-005        1.91         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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