ChemSpider 2D Image | (2E)-3-(4-tert-Butylphenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)acrylamide | C25H31NO4S

(2E)-3-(4-tert-Butylphenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)acrylamide

  • Molecular FormulaC25H31NO4S
  • Average mass441.583 Da
  • Monoisotopic mass441.197388 Da
  • ChemSpider ID4748261

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-tert-Butylphenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)acrylamide
(2E)-N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-methoxybenzyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-methoxybenzyl)-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(4-méthoxybenzyl)-3-[4-(2-méthyl-2-propanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[4-(1,1-dimethylethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-methoxybenzyl)acrylamide
(2E)-3-(4-tert-butylphenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)prop-2-enamide
(2E)-3-[4-(tert-butyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
620555-97-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 671.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.7±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 124.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 365.97
    ACD/KOC (pH 5.5): 2379.70
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 365.97
    ACD/KOC (pH 7.4): 2379.70
    Polar Surface Area: 72 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 365.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-012  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  0.5795
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6954
   Biowin2 (Non-Linear Model)     :   0.4886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8989  (months      )
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1164
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4447
 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):  7.29E-008 Pa (5.47E-010 mm Hg)
  Log Koa (Koawin est  ): 17.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.1 
       Octanol/air (Koa) model:  6.7E+004 
   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 =  90.2139 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.8739 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.382 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.716E+005
      Log Koc:  5.674 

 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 = 2.423 (BCF = 264.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+012  hours   (4.977E+010 days)
    Half-Life from Model Lake : 1.303E+013  hours   (5.43E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.26e-005       2.57         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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