ChemSpider 2D Image | 4-Methoxy-N-[3-methyl-8-(2-methyl-2-butanyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]benzenesulfonamide | C25H31NO4S

4-Methoxy-N-[3-methyl-8-(2-methyl-2-butanyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]benzenesulfonamide

  • Molecular FormulaC25H31NO4S
  • Average mass441.583 Da
  • Monoisotopic mass441.197388 Da
  • ChemSpider ID17523754

More details:

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

4-Methoxy-N-[3-methyl-8-(2-methyl-2-butanyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-[3-méthyl-8-(2-méthyl-2-butanyl)-6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-[3-methyl-8-(2-methyl-2-butanyl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-[8-(1,1-dimethylpropyl)-6,7,8,9-tetrahydro-3-methyl-2-dibenzofuranyl]-4-methoxy- [ACD/Index Name]
4-methoxy-N-[3-methyl-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]benzenesulfonamide
N-[8-(1,1-dimethylpropyl)-3-methyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]-4-methoxybenzenesulfonamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.2±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101860.13
ACD/KOC (pH 5.5): 133726.91
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 96383.90
ACD/KOC (pH 7.4): 126537.46
Polar Surface Area: 77 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 365.3±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.004708
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052509 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 :   2.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1379
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9444  (months      )
   Biowin4 (Primary Survey Model) :   3.1246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1689
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7986
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 11.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  0.065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.1883 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.505 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   415.935028 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.968 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    :  1.103E+005
      Log Koc:  5.043 

 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 = 4.307 (BCF = 2.028e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4216  hours   (175.7 days)
    Half-Life from Model Lake : 4.616E+004  hours   (1924 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.000676        0.0608       1000       
   Water     1.96            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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