ChemSpider 2D Image | Thieno[3,2-b]pyridin-7-ol | C7H5NOS

Thieno[3,2-b]pyridin-7-ol

  • Molecular FormulaC7H5NOS
  • Average mass151.186 Da
  • Monoisotopic mass151.009186 Da
  • ChemSpider ID4251393

More details:






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

107818-20-2 [RN]
Thieno[3,2-b]pyridin-7-ol [ACD/Index Name] [ACD/IUPAC Name]
Thieno[3,2-b]pyridin-7-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
Thiéno[3,2-b]pyridin-7-ol [French] [ACD/IUPAC Name]
"THIENO[3,2-B]PYRIDIN-7-OL"|"THIENO[3,2-B]PYRIDIN-7-OL"
[107818-20-2]
4H-thieno[3,2-b]pyridin-7-one
69627-02-7 [RN]
7-hydroxy thieno[3,2-b]pyridine
7-HYDROXYTHIENO[3,2-B]PYRIDINE
More...

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

MFCD01863636 [DBID]
498246_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-06885]
      Off-white Powder Novochemy [NC-06885]
    • Safety:

      20/21/36/37/39 Novochemy [NC-06885]
      26-37 Alfa Aesar H50172
      36/37/38 Alfa Aesar H50172
      36/37/38 Novochemy [NC-06885]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H50172
      GHS07; GHS09 Novochemy [NC-06885]
      H315-H319-H335 Alfa Aesar H50172
      H332; H403 Novochemy [NC-06885]
      IRRITANT Matrix Scientific 073973
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50172
      P309+P311; P211; P242 Novochemy [NC-06885]
      Warning Alfa Aesar H50172
      Warning Novochemy [NC-06885]
      Xn Novochemy [NC-06885]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 321.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 148.2±22.3 °C
Index of Refraction: 1.745
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 61 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 104.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000695  (Modified Grain method)
    Subcooled liquid VP: 0.00322 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):  8390
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4487
   Biowin2 (Non-Linear Model)     :   0.1827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.1263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1715
 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):  0.429 Pa (0.00322 mm Hg)
  Log Koa (Koawin est  ): 8.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-006 
       Octanol/air (Koa) model:  5.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000559 
       Octanol/air (Koa) model:  0.00408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.8290 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 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): 0.000406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.69
      Log Koc:  1.068 

 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 = -0.682 (BCF = 0.2078)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+005  hours   (1.986E+004 days)
    Half-Life from Model Lake : 5.201E+006  hours   (2.167E+005 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       0.016           1.29         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 967 hr




                    

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