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Search term: MF = 'C_{11}H_{11}NOS'
ChemSpider 2D Image | 4-(furan-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine | C11H11NOS

4-(furan-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

  • Molecular FormulaC11H11NOS
  • Average mass205.276 Da
  • Monoisotopic mass205.056137 Da
  • ChemSpider ID2416117

More details:

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

4-(2-Furyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin [German] [ACD/IUPAC Name]
4-(2-Furyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine [ACD/IUPAC Name]
4-(2-Furyl)-4,5,6,7-tétrahydrothiéno[3,2-c]pyridine [French] [ACD/IUPAC Name]
4-(furan-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
878435-99-5 [RN]
Thieno[3,2-c]pyridine, 4-(2-furanyl)-4,5,6,7-tetrahydro- [ACD/Index Name]
(S)-3-m-tolyl-β-alaninol
[878435-99-5] [RN]
4-(2-furyl)-4,5,6,7-tetrahydrothiopheno[3,2-c]pyridine
4-(furan-2-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
More...

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

BAS 13341117 [DBID]
MFCD07186557 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 322.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 149.0±26.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 56.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.08
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 4.09
    ACD/KOC (pH 7.4): 51.76
    Polar Surface Area: 53 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 168.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000574 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):  1720
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1996.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -5.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.8558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1301
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3275
 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):  0.0765 Pa (0.000574 mm Hg)
  Log Koa (Koawin est  ): 8.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  0.000129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5054 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+004
      Log Koc:  4.070 

 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 = 1.452 (BCF = 28.29)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.933E+004  hours   (1222 days)
    Half-Life from Model Lake : 3.201E+005  hours   (1.334E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0453          1.19         1000       
   Water     19.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.28            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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