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Search term: MF = 'C_{20}H_{16}N_{2}OS_{2}'
ChemSpider 2D Image | N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-phenyl-3-thiophenecarboxamide | C20H16N2OS2

N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-phenyl-3-thiophenecarboxamide

  • Molecular FormulaC20H16N2OS2
  • Average mass364.484 Da
  • Monoisotopic mass364.070404 Da
  • ChemSpider ID2243975

More details:

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

3-Thiophenecarboxamide, N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)-5-methyl-4-phenyl- [ACD/Index Name]
N-(3-Cyan-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-phenyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-phenyl-3-thiophenecarboxamide [ACD/IUPAC Name]
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl)-5-méthyl-4-phényl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Methyl-4-phenyl-thiophene-3-carboxylic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-amide
MFCD07358391
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)-5-methyl-4-phenyl-3-thiophenecarboxamide
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-phenylthiophene-3-carboxamide

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

ZINC04805862 [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: 478.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.1±28.7 °C
Index of Refraction: 1.694
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3953.22
ACD/KOC (pH 5.5): 13070.46
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3953.18
ACD/KOC (pH 7.4): 13070.32
Polar Surface Area: 109 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 265.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  0.4511
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7193 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.561E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2739
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2043  (months      )
   Biowin4 (Primary Survey Model) :   3.3985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0240
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8180
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 13.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  5.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0920 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.57E+004
      Log Koc:  4.879 

 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 = 2.713 (BCF = 516)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+007  hours   (1.579E+006 days)
    Half-Life from Model Lake : 4.133E+008  hours   (1.722E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0323          1.36         1000       
   Water     11.7            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  9.84            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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