ChemSpider 2D Image | 5-cyano-3,4-di(4-methoxyphenyl)thiophene-2-carboxamide | C20H16N2O3S

5-cyano-3,4-di(4-methoxyphenyl)thiophene-2-carboxamide

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID2021787

More details:

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

175276-46-7 [RN]
2-Thiophenecarboxamide, 5-cyano-3,4-bis(4-methoxyphenyl)- [ACD/Index Name]
5-Cyan-3,4-bis(4-methoxyphenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Cyano-3,4-bis(4-methoxyphenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Cyano-3,4-bis(4-méthoxyphényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Cyano-3,4-bis(4-methoxyphenyl)thiophene-2-carboxamide
5-cyano-3,4-di(4-methoxyphenyl)thiophene-2-carboxamide
2-THIOPHENECARBOXAMIDE,5-CYANO-3,4-BIS(4-METHOXYPHENYL)-
3,4-Bis(4-methoxyphenyl)-5-cyanothiophene-2-carboxamide

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

Maybridge1_007665 [DBID]
ZINC01039629 [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: 452.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.09
ACD/KOC (pH 5.5): 1733.57
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.09
ACD/KOC (pH 7.4): 1733.57
Polar Surface Area: 114 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 269.7±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1.58
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.378E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -14.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3550
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1410  (months      )
   Biowin4 (Primary Survey Model) :   3.6164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2983
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0014 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.275E+004
      Log Koc:  4.106 

 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 = 2.222 (BCF = 166.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.657E+012  hours   (1.94E+011 days)
    Half-Life from Model Lake :  5.08E+013  hours   (2.117E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       1.69e-005       8.28         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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