ChemSpider 2D Image | 4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxamide | C16H18N2O3S

4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxamide

  • Molecular FormulaC16H18N2O3S
  • Average mass318.391 Da
  • Monoisotopic mass318.103821 Da
  • ChemSpider ID588342

More details:

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

3-Thiophenecarboxamide, 4,5-dimethyl-2-[[2-(4-methylphenoxy)acetyl]amino]- [ACD/Index Name]
4,5-dimethyl-2-[2-(4-methylphenoxy)acetamido]thiophene-3-carboxamide
4,5-Dimethyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophencarboxamid [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophenecarboxamide [ACD/IUPAC Name]
4,5-Diméthyl-2-{[2-(4-méthylphénoxy)acétyl]amino}-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-thiophenecarboxamide, 4,5-dimethyl-2-[[(4-methylphenoxy)acetyl]amino]-
4,5-Dimethyl-2-(2-p-tolyloxy-acetylamino)-thiophene-3-carboxylic acid amide
4,5-dimethyl-2-[[2-(4-methylphenoxy)acetyl]amino]thiophene-3-carboxamide
4,5-dimethyl-2-[2-(4-methylphenoxy)acetylamino]thiophene-3-carboxamide
4,5-dimethyl-2-{[(4-methylphenoxy)acetyl]amino}thiophene-3-carboxamide
More...

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

AN-329/40901038 [DBID]
BAS 03838371 [DBID]
ZINC00038409 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.9±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 70.87
    ACD/KOC (pH 5.5): 734.82
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.87
    ACD/KOC (pH 7.4): 734.82
    Polar Surface Area: 110 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 247.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  24.47
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -11.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3122
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.6708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4201
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5927
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  73.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6810 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  514.4
      Log Koc:  2.711 

 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 = 1.637 (BCF = 43.4)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+010  hours   (4.842E+008 days)
    Half-Life from Model Lake : 1.268E+011  hours   (5.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000551        1.24         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.292           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement