ChemSpider 2D Image | N-[(2,4-Dimethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide | C22H23NO4S

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

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID1058261

More details:






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

Acetamide, 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)acetamid [German] [ACD/IUPAC Name]
N-[(2,4-Dimethylphenyl)sulfonyl]-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide [ACD/IUPAC Name]
N-[(2,4-Diméthylphényl)sulfonyl]-N-(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)acétamide [French] [ACD/IUPAC Name]
518304-23-9 [RN]
HRYXKBMSXLOLOF-UHFFFAOYSA-N
N-((2,4-dimethylphenyl)sulfonyl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide
N-(2,4-dimethylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)acetamide
N-[(2,4-dimethylphenyl)sulfonyl]-N-(1,2,3,4-tetrahydrobenzo[b]benzo[1,2-d]furan-8-yl)acetamide
N-acetyl-2,4-dimethyl-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide

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

A2898/0122082 [DBID]
AQ-390/41637976 [DBID]
EU-0053585 [DBID]
ZINC01072073 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.9±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 109.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2759.16
    ACD/KOC (pH 5.5): 10104.23
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2759.16
    ACD/KOC (pH 7.4): 10104.23
    Polar Surface Area: 76 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 307.0±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) =  4.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
        Subcooled liquid VP: 1.82E-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):  0.5702
           log Kow used: 4.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.65025 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 :   3.02E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.356E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.39  (KowWin est)
      Log Kaw used:  -6.908  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.298
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3203
       Biowin2 (Non-Linear Model)     :   0.0073
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1624  (months      )
       Biowin4 (Primary Survey Model) :   3.1275  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2635
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2312
     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):  2.43E-007 Pa (1.82E-009 mm Hg)
      Log Koa (Koawin est  ): 11.298
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.4 
           Octanol/air (Koa) model:  0.0488 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.796 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 320.6476 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.017 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): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.425E+004
          Log Koc:  4.154 
    
     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 = 2.677 (BCF = 475.5)
           log Kow used: 4.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.865E+005  hours   (1.611E+004 days)
        Half-Life from Model Lake : 4.217E+006  hours   (1.757E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              50.14  percent
        Total biodegradation:        0.48  percent
        Total sludge adsorption:    49.66  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       0.00167         0.0617       1000       
       Water     12.3            1.44e+003    1000       
       Soil      78.2            2.88e+003    1000       
       Sediment  9.42            1.3e+004     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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