ChemSpider 2D Image | 5-(2-Thienyl)nicotinic acid | C10H7NO2S

5-(2-Thienyl)nicotinic acid

  • Molecular FormulaC10H7NO2S
  • Average mass205.233 Da
  • Monoisotopic mass205.019745 Da
  • ChemSpider ID2056640

More details:

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

306934-96-3 [RN]
3-Pyridinecarboxylic acid, 5-(2-thienyl)- [ACD/Index Name]
5-(2-Thienyl)nicotinic acid [ACD/IUPAC Name]
5-(2-Thienyl)nicotinsäure [German] [ACD/IUPAC Name]
5-(Thiophen-2-yl)nicotinic Acid
5-(thiophen-2-yl)pyridine-3-carboxylic acid
Acide 5-(2-thiényl)nicotinique [French] [ACD/IUPAC Name]
[306934-96-3] [RN]
2-(5-Carboxypyridin-3-yl)thiophene
5-(2-THIENYL)NICOTINICACID
More...

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

MFCD02682027 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0065957.P001 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 423.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 210.1±25.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 54.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.30
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 150.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  473.7
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.121E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.7066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4944
   Biowin6 (MITI Non-Linear Model):   0.3333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1701
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2513 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+008  hours   (5.903E+006 days)
    Half-Life from Model Lake : 1.546E+009  hours   (6.44E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       5.38e-005       14.9         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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