ChemSpider 2D Image | 7-(Pyridin-3-yl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol | C16H8F3N3O2S

7-(Pyridin-3-yl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol

  • Molecular FormulaC16H8F3N3O2S
  • Average mass363.314 Da
  • Monoisotopic mass363.028931 Da
  • ChemSpider ID1428800

More details:

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

2-Hydroxy-7-(3-pyridinyl)-9-(trifluormethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-on [German] [ACD/IUPAC Name]
2-Hydroxy-7-(3-pyridinyl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-one [ACD/IUPAC Name]
2-Hydroxy-7-(3-pyridinyl)-9-(trifluorométhyl)pyrido[2',3':4,5]thiéno[2,3-b]pyridin-4(1H)-one [French] [ACD/IUPAC Name]
7-(Pyridin-3-yl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol
Thieno[2,3-b:4,5-b']dipyridin-4(1H)-one, 2-hydroxy-7-(3-pyridinyl)-9-(trifluoromethyl)- [ACD/Index Name]
4-hydroxy-7-(3-pyridinyl)-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one
4-Hydroxy-7-pyridin-3-yl-9-trifluoromethyl-1H-thieno[2,3-b;4,5-b']dipyridin-2-one
6-hydroxy-11-(pyridin-3-yl)-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
7-(pyridin-3-yl)-9-(trifluoromethyl)thieno[2,3-b:4,5-b']dipyridine-2,4-diol
7-Pyridin-3-yl-9-trifluoromethyl-thieno[2,3-b;4,5-b']dipyridine-2,4-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000331791 [DBID]
SMR000221268 [DBID]
ZINC02202455 [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: 570.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.8±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    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: 103 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 225.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  118.8
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.070E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -16.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1686
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1816
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3895
 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):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 18.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  5.11E+005 
   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 =  19.1525 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.069E+004
      Log Koc:  4.029 

 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 = -0.064 (BCF = 0.8621)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+015  hours   (4.755E+013 days)
    Half-Life from Model Lake : 1.245E+016  hours   (5.187E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.36e-007       12.4         1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr

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