ChemSpider 2D Image | 4-Methyl-N-(4-methylphenyl)-5-phenyl-3-thiophenecarboxamide | C19H17NOS

4-Methyl-N-(4-methylphenyl)-5-phenyl-3-thiophenecarboxamide

  • Molecular FormulaC19H17NOS
  • Average mass307.409 Da
  • Monoisotopic mass307.103088 Da
  • ChemSpider ID701482

More details:

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

3-Thiophenecarboxamide, 4-methyl-N-(4-methylphenyl)-5-phenyl- [ACD/Index Name]
4-Methyl-N-(4-methylphenyl)-5-phenyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
4-Methyl-N-(4-methylphenyl)-5-phenyl-3-thiophenecarboxamide [ACD/IUPAC Name]
4-Méthyl-N-(4-méthylphényl)-5-phényl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
4-Methyl-5-phenyl-thiophene-3-carboxylic acid p-tolylamide
4-METHYL-N-(4-METHYLPHENYL)-5-PHENYLTHIOPHENE-3-CARBOXAMIDE

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

BAS 01843290 [DBID]
MLS000561666 [DBID]
SMR000177125 [DBID]
ZINC00309316 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.9±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2573.50
ACD/KOC (pH 5.5): 9612.70
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2573.57
ACD/KOC (pH 7.4): 9612.96
Polar Surface Area: 57 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 255.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.2834
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -8.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0488
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0893
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2115
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 13.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3981 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.033E+004
      Log Koc:  4.308 

 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 = 3.442 (BCF = 2764)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+007  hours   (6.888E+005 days)
    Half-Life from Model Lake : 1.803E+008  hours   (7.514E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0186          11.5         1000       
   Water     6.25            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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