ChemSpider 2D Image | 4-Ethoxy-N-[8-(2-methyl-2-propanyl)-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl]benzenesulfonamide | C28H31NO4S

4-Ethoxy-N-[8-(2-methyl-2-propanyl)-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl]benzenesulfonamide

  • Molecular FormulaC28H31NO4S
  • Average mass477.615 Da
  • Monoisotopic mass477.197388 Da
  • ChemSpider ID3386267

More details:

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

4-Ethoxy-N-[8-(2-methyl-2-propanyl)-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl]benzenesulfonamide [ACD/IUPAC Name]
4-Ethoxy-N-[8-(2-methyl-2-propanyl)-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Éthoxy-N-[8-(2-méthyl-2-propanyl)-7,8,9,10-tétrahydrobenzo[b]naphto[2,1-d]furan-5-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, N-[8-(1,1-dimethylethyl)-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl]-4-ethoxy- [ACD/Index Name]
[8-(tert-butyl)(7,8,9,10-tetrahydrobenzo[1,2-b]naphtho[3,4-d]furan-5-yl)][(4-ethoxyphenyl)sulfonyl]amine
442535-94-6 [RN]
JHEDMYLDGZOCOX-UHFFFAOYSA-N
N-(8-tert-butyl-7,8,9,10-tetrahydrobenzo[b]naphtho[2,1-d]furan-5-yl)-4-ethoxybenzenesulfonamide
N-(8-tert-butyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)-4-ethoxybenzenesulfonamide

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

AE-641/13303007 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 636.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.8±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 137.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.72
    ACD/LogD (pH 5.5): 7.53
    ACD/BCF (pH 5.5): 308029.72
    ACD/KOC (pH 5.5): 295243.63
    ACD/LogD (pH 7.4): 7.49
    ACD/BCF (pH 7.4): 284917.16
    ACD/KOC (pH 7.4): 273090.44
    Polar Surface Area: 77 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 383.2±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.00115
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024066 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 :   2.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -6.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1208
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8648  (months      )
   Biowin4 (Primary Survey Model) :   3.0726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2499
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0272
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 13.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  19.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3645 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   205.364990 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.036 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    :  7.857E+005
      Log Koc:  5.895 

 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 = 4.653 (BCF = 4.501e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+005  hours   (1.982E+004 days)
    Half-Life from Model Lake : 5.189E+006  hours   (2.162E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00125         0.119        1000       
   Water     1.6             1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

    Click to predict properties on the Chemicalize site


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