ChemSpider 2D Image | N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-thiophenecarboxamide | C17H12N2OS2

N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-thiophenecarboxamide

  • Molecular FormulaC17H12N2OS2
  • Average mass324.420 Da
  • Monoisotopic mass324.039093 Da
  • ChemSpider ID12921676

More details:

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

2-Thiophenecarboxamide, N-(3-cyano-5-methyl-4-phenyl-2-thienyl)- [ACD/Index Name]
N-(3-Cyan-5-methyl-4-phenyl-2-thienyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(3-Cyano-5-méthyl-4-phényl-2-thiényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(3-Cyano-5-methyl-4-phenyl-2-thienyl)thiophene-2-carboxamide
MFCD08724206
N-(3-cyano-5-methyl-4-phenyl(2-thienyl))-2-thienylcarboxamide
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)thiophene-2-carboxamide
Thiophene-2-carboxylic acid (3-cyano-5-methyl-4-phenyl-thiophen-2-yl)-amide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.6±28.7 °C
Index of Refraction: 1.686
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 684.61
ACD/KOC (pH 5.5): 3725.74
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 684.59
ACD/KOC (pH 7.4): 3725.60
Polar Surface Area: 109 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 236.5±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-009 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):  0.4214
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2930
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6488
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3037 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4120
      Log Koc:  3.615 

 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 = 2.957 (BCF = 905.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.575E+009  hours   (1.489E+008 days)
    Half-Life from Model Lake :   3.9E+010  hours   (1.625E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00148         8.2          1000       
   Water     9.24            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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