ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-4-ethoxybenzenesulfonamide | C21H21NO4S

N-[4-(Benzyloxy)phenyl]-4-ethoxybenzenesulfonamide

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID870018

More details:






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

Benzenesulfonamide, 4-ethoxy-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-4-ethoxybenzenesulfonamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-4-éthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-4-ethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
4-ethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
640718-67-8 [RN]
AC1LJUL4
AGN-PC-0JZA23
AKOS000390099
MCULE-2708942492
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42145019 [DBID]
ZINC00665797 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 106.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1962.19
    ACD/KOC (pH 5.5): 7916.12
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1927.37
    ACD/KOC (pH 7.4): 7775.64
    Polar Surface Area: 73 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 303.8±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) =  4.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  517.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.92E-011  (Modified Grain method)
        Subcooled liquid VP: 9.81E-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):  0.211
           log Kow used: 4.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0069522 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.74E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.894E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.99  (KowWin est)
      Log Kaw used:  -8.447  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.437
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9569
       Biowin2 (Non-Linear Model)     :   0.9794
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2575  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0628
       Biowin6 (MITI Non-Linear Model):   0.0178
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1088
     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):  1.31E-006 Pa (9.81E-009 mm Hg)
      Log Koa (Koawin est  ): 13.437
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.29 
           Octanol/air (Koa) model:  6.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.2128 E-12 cm3/molecule-sec
          Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.205 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.045E+004
          Log Koc:  4.607 
    
     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 = 3.144 (BCF = 1395)
           log Kow used: 4.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.312E+007  hours   (5.466E+005 days)
        Half-Life from Model Lake : 1.431E+008  hours   (5.963E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.38  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    76.71  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       0.0431          4.41         1000       
       Water     9.29            900          1000       
       Soil      69.9            1.8e+003     1000       
       Sediment  20.8            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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