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Search term: MF = 'C_{11}H_{8}N_{2}O_{2}S'
ChemSpider 2D Image | Thieno[2,3-b:4,5-b']dipyridine-2,4-diol, 7-methyl- | C11H8N2O2S

Thieno[2,3-b:4,5-b']dipyridine-2,4-diol, 7-methyl-

  • Molecular FormulaC11H8N2O2S
  • Average mass232.258 Da
  • Monoisotopic mass232.030655 Da
  • ChemSpider ID716151

More details:

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

2-Hydroxy-7-methylpyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-on [German] [ACD/IUPAC Name]
2-Hydroxy-7-methylpyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-one [ACD/IUPAC Name]
2-Hydroxy-7-méthylpyrido[2',3':4,5]thiéno[2,3-b]pyridin-4(1H)-one [French] [ACD/IUPAC Name]
4-Hydroxy-7-methylpyrido[2',3':4,5]thieno[2,3-b]pyridin-2(1H)-one
7-Methylpyrido[2',3':4,5]thieno[2,3-b]pyridine-2,4-diol
thieno[2,3-b:4,5-b']dipyridin-2(1H)-one, 4-hydroxy-7-methyl-
Thieno[2,3-b:4,5-b']dipyridin-4(1H)-one, 2-hydroxy-7-methyl- [ACD/Index Name]
Thieno[2,3-b:4,5-b']dipyridine-2,4-diol, 7-methyl-
290299-82-0 [RN]
4-hydroxy-7-methylthieno[2,3-b:4,5-b']dipyridin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3524/0149231 [DBID]
AK-777/36506044 [DBID]
BAS 07414374 [DBID]
ZINC00335550 [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: 429.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.4±28.7 °C
Index of Refraction: 1.767
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.28
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: 24.7±0.5 10-24cm3
Surface Tension: 81.0±3.0 dyne/cm
Molar Volume: 150.2±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  4798
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16433 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 :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.140E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.2780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2064
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3370
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 14.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  41.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.6892 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.92
      Log Koc:  1.799 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.196E+011  hours   (2.998E+010 days)
    Half-Life from Model Lake :  7.85E+012  hours   (3.271E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.2e-006        1.17         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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