ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)propanamide | C24H31NO4S

2-(3,4-Dimethylphenoxy)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)propanamide

  • Molecular FormulaC24H31NO4S
  • Average mass429.572 Da
  • Monoisotopic mass429.197388 Da
  • ChemSpider ID2603082

More details:

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

2-(3,4-Dimethylphenoxy)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)propanamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)propanamide [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-N-(1,1-dioxydotétrahydro-3-thiophényl)-N-(4-éthylbenzyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-(3,4-dimethylphenoxy)-N-[(4-ethylphenyl)methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
(2S)-2-(3,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-ethylbenzyl)propanamide
2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)propanamide
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]propanamide
579442-56-1 [RN]
AC1MNQKI
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 658.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 352.1±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 420.03
    ACD/KOC (pH 5.5): 2626.31
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 420.03
    ACD/KOC (pH 7.4): 2626.31
    Polar Surface Area: 72 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 355.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.9867
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0491
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9130  (months      )
   Biowin4 (Primary Survey Model) :   3.3049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1932
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7400
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  2.14E+003 
   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 = 124.4048 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 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    :  2.926E+005
      Log Koc:  5.466 

 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 = 2.282 (BCF = 191.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.834E+010  hours   (2.431E+009 days)
    Half-Life from Model Lake : 6.364E+011  hours   (2.652E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000134        2.06         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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