ChemSpider 2D Image | N-(7,7-Dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-ethylbenzenesulfonamide | C22H23NO4S

N-(7,7-Dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-ethylbenzenesulfonamide

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID911286

More details:






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

Benzenesulfonamide, 4-ethyl-N-(6,7,8,9-tetrahydro-7,7-dimethyl-9-oxo-2-dibenzofuranyl)- [ACD/Index Name]
N-(7,7-Dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-ethylbenzenesulfonamide [ACD/IUPAC Name]
N-(7,7-Diméthyl-9-oxo-6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)-4-éthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(7,7-Dimethyl-9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)-4-ethylbenzolsulfonamid [German] [ACD/IUPAC Name]
406474-37-1 [RN]
8-{[(4-ethylphenyl)sulfonyl]amino}-3,3-dimethyl-2,3,4-trihydrobenzo[d]benzo[1,2-b]furan-1-one
AC1LLJ3R
AGN-PC-0K0240
BFEJPJQXAUWNQH-UHFFFAOYSA-N
HMS652P11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12510321 [DBID]
ChemDiv1_023221 [DBID]
EU-0007150 [DBID]
ZINC00752707 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.9±30.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 109.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1952.58
    ACD/KOC (pH 5.5): 7882.00
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1575.40
    ACD/KOC (pH 7.4): 6359.43
    Polar Surface Area: 85 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 310.0±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) =  5.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  547.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.08E-012  (Modified Grain method)
        Subcooled liquid VP: 1.66E-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):  0.04355
           log Kow used: 5.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.026282 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.89E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.090E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.69  (KowWin est)
      Log Kaw used:  -8.550  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.240
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4905
       Biowin2 (Non-Linear Model)     :   0.0251
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9365  (months      )
       Biowin4 (Primary Survey Model) :   2.9615  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3179
       Biowin6 (MITI Non-Linear Model):   0.0011
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1604
     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):  2.21E-007 Pa (1.66E-009 mm Hg)
      Log Koa (Koawin est  ): 14.240
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  13.6 
           Octanol/air (Koa) model:  42.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 204.4821 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.628 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.056E+005
          Log Koc:  5.485 
    
     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 = 2.844 (BCF = 698.7)
           log Kow used: 5.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.694E+007  hours   (7.059E+005 days)
        Half-Life from Model Lake : 1.848E+008  hours   (7.701E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.25  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.50  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       0.0155          1.26         1000       
       Water     4.19            1.44e+003    1000       
       Soil      45              2.88e+003    1000       
       Sediment  50.8            1.3e+004     0          
         Persistence Time: 3.39e+003 hr
    
    
    
    
                        

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