ChemSpider 2D Image | N-(3-Cyano-2-thienyl)-2-(2-pyridinylsulfanyl)acetamide | C12H9N3OS2

N-(3-Cyano-2-thienyl)-2-(2-pyridinylsulfanyl)acetamide

  • Molecular FormulaC12H9N3OS2
  • Average mass275.349 Da
  • Monoisotopic mass275.018707 Da
  • ChemSpider ID7105927

More details:

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

Acetamide, N-(3-cyano-2-thienyl)-2-(2-pyridinylthio)- [ACD/Index Name]
N-(3-Cyan-2-thienyl)-2-(2-pyridinylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-2-thienyl)-2-(2-pyridinylsulfanyl)acetamide [ACD/IUPAC Name]
N-(3-Cyano-2-thiényl)-2-(2-pyridinylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Cyano-2-thienyl)-2-(pyridin-2-ylsulfanyl)acetamide
c12h9n3os2
MFCD06079296
N-(3-cyanothiophen-2-yl)-2-(pyridin-2-ylsulfanyl)acetamide
N-(3-Cyano-thiophen-2-yl)-2-(pyridin-2-ylsulfanyl)-acetamide
N-(3-cyanothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide

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

ZINC07699431 [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: 555.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.8±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.77
    ACD/KOC (pH 5.5): 250.53
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.77
    ACD/KOC (pH 7.4): 250.65
    Polar Surface Area: 119 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 74.3±5.0 dyne/cm
    Molar Volume: 194.7±5.0 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.13E-008 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):  165.9
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2825.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9790
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1565
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3627
 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):  1.08E-005 Pa (8.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7296 E-12 cm3/molecule-sec
      Half-Life =     1.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.3
      Log Koc:  2.988 

 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 = 0.875 (BCF = 7.493)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+011  hours   (1.15E+010 days)
    Half-Life from Model Lake : 3.011E+012  hours   (1.255E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       3.91e-007       29.4         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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