ChemSpider 2D Image | 5-(2-Pyridinyl)-2-thiophenecarbothioamide | C10H8N2S2

5-(2-Pyridinyl)-2-thiophenecarbothioamide

  • Molecular FormulaC10H8N2S2
  • Average mass220.314 Da
  • Monoisotopic mass220.012894 Da
  • ChemSpider ID2056449

More details:

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

2-Thiophenecarbothioamide, 5-(2-pyridinyl)- [ACD/Index Name]
306934-91-8 [RN]
5-(2-Pyridinyl)-2-thiophencarbothioamid [German] [ACD/IUPAC Name]
5-(2-Pyridinyl)-2-thiophenecarbothioamide [ACD/IUPAC Name]
5-(2-Pyridinyl)-2-thiophènecarbothioamide [French] [ACD/IUPAC Name]
5-(Pyridin-2-yl)thiophene-2-carbothioamide
MFCD02677740 [MDL number]
[306934-91-8] [RN]
2-(5-Carbamothioylthien-2-yl)pyridine
2-(5-Carbamothioylthien-2-yl)pyridine, 2-Carbamothioyl-5-(pyridin-2-yl)thiophene
More...

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

ZINC00158469 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.8±31.5 °C
Index of Refraction: 1.702
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.73
ACD/KOC (pH 5.5): 283.07
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.81
ACD/KOC (pH 7.4): 284.35
Polar Surface Area: 99 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 164.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  5963
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.7178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3367
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  0.033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5043 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1329
      Log Koc:  3.123 

 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 = 0.894 (BCF = 7.831)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.061E+007  hours   (1.692E+006 days)
    Half-Life from Model Lake :  4.43E+008  hours   (1.846E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.000207        6.18         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement