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Search term: MF = 'C_{11}H_{7}NO_{2}S'
ChemSpider 2D Image | [1]Benzothieno[2,3-b]pyridine 9,9-dioxide | C11H7NO2S

[1]Benzothieno[2,3-b]pyridine 9,9-dioxide

  • Molecular FormulaC11H7NO2S
  • Average mass217.244 Da
  • Monoisotopic mass217.019745 Da
  • ChemSpider ID255795

More details:

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

[1]Benzothieno[2,3-b]pyridin-9,9-dioxid [German] [ACD/IUPAC Name]
[1]Benzothieno[2,3-b]pyridine 9,9-dioxide [ACD/IUPAC Name]
[1]Benzothieno[2,3-b]pyridine, 9,9-dioxide [ACD/Index Name]
9,9-Dioxyde de [1]benzothiéno[2,3-b]pyridine [French] [ACD/IUPAC Name]
37049-42-6 [RN]
37324-38-2 [RN]
Benzo[4,5]thieno[2,3-b]pyridine 9,9-dioxide

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

NSC152389 [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: 458.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 231.1±20.1 °C
Index of Refraction: 1.681
Molar Refractivity: 56.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.34
ACD/KOC (pH 5.5): 257.12
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.34
ACD/KOC (pH 7.4): 257.12
Polar Surface Area: 55 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 148.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-006  (Modified Grain method)
    Subcooled liquid VP: 3.43E-005 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):  169.8
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  668.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -6.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4896
   Biowin2 (Non-Linear Model)     :   0.1526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0899
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  0.00457 Pa (3.43E-005 mm Hg)
  Log Koa (Koawin est  ): 8.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000656 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8616 E-12 cm3/molecule-sec
      Half-Life =    12.414 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2903
      Log Koc:  3.463 

 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 = 0.392 (BCF = 2.467)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+005  hours   (8117 days)
    Half-Life from Model Lake : 2.125E+006  hours   (8.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0531          298          1000       
   Water     34.5            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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