ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-isopropylbenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamide | C25H29NO4S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-isopropylbenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC25H29NO4S
  • Average mass439.567 Da
  • Monoisotopic mass439.181732 Da
  • ChemSpider ID2760548

More details:

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

2-Benzofurancarboxamide, 3,6-dimethyl-N-[[4-(1-methylethyl)phenyl]methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-isopropylbenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-isopropylbenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-(4-isopropylbenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(4-isopropylbenzyl)-3,6-diméthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(3,6-dimethylbenzo[d]furan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-{[4-(methylethyl)phenyl]methyl}carboxamide
579441-10-4 [RN]
N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-isopropylbenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamide
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3,6-dimethyl-N-[4-(propan-2-yl)benzyl]-1-benzofuran-2-carboxamide
N-(1,1-dioxothiolan-3-yl)-3,6-dimethyl-N-[(4-propan-2-ylphenyl)methyl]-1-benzofuran-2-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.9±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 123.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 885.61
    ACD/KOC (pH 5.5): 4479.57
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 885.61
    ACD/KOC (pH 7.4): 4479.57
    Polar Surface Area: 76 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 348.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.5021
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.110E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.7666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9490  (months      )
   Biowin4 (Primary Survey Model) :   3.2134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3215
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7118
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2747 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.251E+005
      Log Koc:  5.966 

 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 = 2.490 (BCF = 309.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.37E+010  hours   (3.904E+009 days)
    Half-Life from Model Lake : 1.022E+012  hours   (4.259E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000442        2.12         1000       
   Water     8.34            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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