ChemSpider 2D Image | MFCD00460907 | C10H8N2OS

MFCD00460907

  • Molecular FormulaC10H8N2OS
  • Average mass204.248 Da
  • Monoisotopic mass204.035736 Da
  • ChemSpider ID589005

More details:

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

2-Thiophenecarboxamide, N-4-pyridinyl- [ACD/Index Name]
62289-82-1 [RN]
MFCD00460907
N-(4-Pyridinyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(4-Pyridinyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(4-Pyridinyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(pyridin-4-yl)thiophene-2-carboxamide
2-Thiophenecarboxamide,N-4-pyridinyl-
2-THIOPHENECARBOXAMIDE,N-PYRIDIN-4-YL-
c10h8n2os
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0593/0027392 [DBID]
BAS 03216830 [DBID]
MLS000104902 [DBID]
SMR000054832 [DBID]
ZINC00039254 [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: 270.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 117.6±20.4 °C
    Index of Refraction: 1.684
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 3.93
    ACD/KOC (pH 5.5): 65.77
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.79
    ACD/KOC (pH 7.4): 213.97
    Polar Surface Area: 70 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 151.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1007
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -10.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.7616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2552
   Biowin6 (MITI Non-Linear Model):   0.1087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2413
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0436 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.9
      Log Koc:  2.294 

 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 = 0.757 (BCF = 5.717)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.629E+008  hours   (4.012E+007 days)
    Half-Life from Model Lake :  1.05E+010  hours   (4.377E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       9.28e-006       23.2         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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