ChemSpider 2D Image | 4-Methoxy-N-[(8R)-8-methyl-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl]benzenesulfonamide | C20H21NO4S

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

  • Molecular FormulaC20H21NO4S
  • Average mass371.450 Da
  • Monoisotopic mass371.119141 Da
  • ChemSpider ID859694

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

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

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

ZINC00645656 [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: 541.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.1±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2237.57
ACD/KOC (pH 5.5): 8694.19
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2058.08
ACD/KOC (pH 7.4): 7996.78
Polar Surface Area: 77 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 286.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  1.44
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2882 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 :   6.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3553
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0723
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3252
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 9.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.0915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.5489 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.878 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7623
      Log Koc:  3.882 

 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 = 2.459 (BCF = 287.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+004  hours   (783.7 days)
    Half-Life from Model Lake : 2.053E+005  hours   (8556 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00269         0.0619       1000       
   Water     16.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.02            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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