ChemSpider 2D Image | N-[(4-Methylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide | C21H21NO4S

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

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID859703

More details:

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

Acetamide, N-[(4-methylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydro-2-dibenzofuranyl)- [ACD/Index Name]
N-[(4-Methylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamid [German] [ACD/IUPAC Name]
N-[(4-Methylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]-N-(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)acétamide [French] [ACD/IUPAC Name]
518303-99-6 [RN]
AC1LKK6P
AGN-PC-0JZ2TY
AKOS001675841
MCULE-7928023937
MolPort-000-682-986
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41639521 [DBID]
ZINC00645666 [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: 552.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.8±30.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 104.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1071.49
    ACD/KOC (pH 5.5): 5134.12
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1071.49
    ACD/KOC (pH 7.4): 5134.12
    Polar Surface Area: 76 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 290.7±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  2.041
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.103 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 :   2.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2723
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2550
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9549
 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):  4.83E-007 Pa (3.62E-009 mm Hg)
  Log Koa (Koawin est  ): 10.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.7588 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.160 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8618
      Log Koc:  3.935 

 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 = 2.256 (BCF = 180.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.2E+005  hours   (1.75E+004 days)
    Half-Life from Model Lake : 4.582E+006  hours   (1.909E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00274         0.0617       1000       
   Water     17.5            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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