ChemSpider 2D Image | N-[(4-Ethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide | C22H23NO4S

N-[(4-Ethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID859620

More details:

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

Acetamide, N-[(4-ethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydro-2-dibenzofuranyl)- [ACD/Index Name]
N-[(4-Ethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamid [German] [ACD/IUPAC Name]
N-[(4-Ethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide [ACD/IUPAC Name]
N-[(4-Éthylphényl)sulfonyl]-N-(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)acétamide [French] [ACD/IUPAC Name]
518304-35-3 [RN]
AC1LKJZS
AGN-PC-0JZ2RZ
CHEMBL1397930
HMS1802C01
MolPort-000-682-992
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41637988 [DBID]
EU-0048457 [DBID]
NCGC00100548-01 [DBID]
ZINC00645543 [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: 559.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.1±30.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 109.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2034.31
    ACD/KOC (pH 5.5): 8123.86
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2034.31
    ACD/KOC (pH 7.4): 8123.86
    Polar Surface Area: 76 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 307.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.6368
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63303 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.377E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2656
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2372  (months      )
   Biowin4 (Primary Survey Model) :   3.1960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3935
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7844
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 11.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  0.0354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.6717 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.091 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.480011 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.010 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.665E+004
      Log Koc:  4.221 

 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 = 2.634 (BCF = 430.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+005  hours   (1.34E+004 days)
    Half-Life from Model Lake : 3.508E+006  hours   (1.462E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00169         0.0617       1000       
   Water     12.6            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  8.32            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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