ChemSpider 2D Image | N-[(2,4-Dimethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)butanamide | C24H27NO4S

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

  • Molecular FormulaC24H27NO4S
  • Average mass425.540 Da
  • Monoisotopic mass425.166077 Da
  • ChemSpider ID859632

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

Butanamide, N-[(2,4-dimethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydro-2-dibenzofuranyl)- [ACD/Index Name]
N-[(2,4-Dimethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)butanamid [German] [ACD/IUPAC Name]
N-[(2,4-Dimethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)butanamide [ACD/IUPAC Name]
N-[(2,4-Diméthylphényl)sulfonyl]-N-(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)butanamide [French] [ACD/IUPAC Name]
518321-40-9 [RN]
AC1LKK0S
AGN-PC-0JZ2S3
AKOS001675478
MCULE-7466289175
MolPort-000-683-082
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41638950 [DBID]
ZINC00645594 [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: 582.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.8±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 118.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10238.68
    ACD/KOC (pH 5.5): 25829.84
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10238.68
    ACD/KOC (pH 7.4): 25829.84
    Polar Surface Area: 76 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 340.0±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  0.05529
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058703 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 :   5.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3069
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.0870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2481
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1792
 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):  6.13E-008 Pa (4.6E-010 mm Hg)
  Log Koa (Koawin est  ): 12.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.9 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.2171 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.680 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.078E+004
      Log Koc:  4.706 

 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 = 3.433 (BCF = 2713)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.27E+005  hours   (9460 days)
    Half-Life from Model Lake : 2.477E+006  hours   (1.032E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0011          0.0616       1000       
   Water     6.32            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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