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Search term: JIYSVMPYTNOCHW-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | 4-Ethyl-5-methyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophenecarboxamide | C17H20N2O3S

4-Ethyl-5-methyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophenecarboxamide

  • Molecular FormulaC17H20N2O3S
  • Average mass332.417 Da
  • Monoisotopic mass332.119476 Da
  • ChemSpider ID2681032

More details:






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

3-Thiophenecarboxamide, 4-ethyl-5-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]- [ACD/Index Name]
4-Ethyl-5-methyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophencarboxamid [German] [ACD/IUPAC Name]
4-Ethyl-5-methyl-2-{[(4-methylphenoxy)acetyl]amino}-3-thiophenecarboxamide [ACD/IUPAC Name]
4-Éthyl-5-méthyl-2-{[2-(4-méthylphénoxy)acétyl]amino}-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-thiophenecarboxamide, 4-ethyl-5-methyl-2-[[(4-methylphenoxy)acetyl]amino]-
445014-44-8 [RN]
4-Ethyl-5-methyl-2-(2-p-tolyloxy-acetylamino)-thiophene-3-carboxylic acid amide
4-ethyl-5-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]thiophene-3-carboxamide
4-ETHYL-5-METHYL-2-[2-(4-METHYLPHENOXY)ACETAMIDO]THIOPHENE-3-CARBOXAMIDE
4-ethyl-5-methyl-2-[2-(4-methylphenoxy)acetylamino]thiophene-3-carboxamide
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.09
ACD/KOC (pH 5.5): 1449.49
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.09
ACD/KOC (pH 7.4): 1449.48
Polar Surface Area: 110 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 264.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-012  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  7.687
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3055
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0735  (months      )
   Biowin4 (Primary Survey Model) :   3.6505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2816
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4223
 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):  7.64E-008 Pa (5.73E-010 mm Hg)
  Log Koa (Koawin est  ): 14.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6463 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  993.9
      Log Koc:  2.997 

 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 = 2.016 (BCF = 103.7)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.97E+009  hours   (3.738E+008 days)
    Half-Life from Model Lake : 9.786E+010  hours   (4.077E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00139         1.24         1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.868           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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