ChemSpider 2D Image | 4-Ethoxy-N-ethyl-1-naphthalenesulfonamide | C14H17NO3S

4-Ethoxy-N-ethyl-1-naphthalenesulfonamide

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID1672674

More details:






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

1-Naphthalenesulfonamide, 4-ethoxy-N-ethyl- [ACD/Index Name]
4-Éthoxy-N-éthyl-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-ethyl-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-Ethoxy-N-ethyl-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-ethylnaphthalene-1-sulfonamide
[(4-ethoxynaphthyl)sulfonyl]ethylamine
833437-51-7 [RN]
AC1M3DGS
AGN-PC-0KDSUK
AKOS002288537
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/42467029 [DBID]
ZINC02883458 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 444.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.6±29.3 °C
    Index of Refraction: 1.581
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.87
    ACD/KOC (pH 5.5): 1482.13
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.87
    ACD/KOC (pH 7.4): 1482.11
    Polar Surface Area: 64 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 231.2±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) =  3.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  419.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
        Subcooled liquid VP: 2.74E-006 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):  38.21
           log Kow used: 3.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.6523 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.44E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.039E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.08  (KowWin est)
      Log Kaw used:  -6.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.493
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7465
       Biowin2 (Non-Linear Model)     :   0.7842
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5237  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2252
       Biowin6 (MITI Non-Linear Model):   0.0693
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3344
     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):  0.000365 Pa (2.74E-006 mm Hg)
      Log Koa (Koawin est  ): 9.493
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00821 
           Octanol/air (Koa) model:  0.000764 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.229 
           Mackay model           :  0.396 
           Octanol/air (Koa) model:  0.0576 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.2903 E-12 cm3/molecule-sec
          Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.382 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6216
          Log Koc:  3.794 
    
     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 = 1.668 (BCF = 46.56)
           log Kow used: 3.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.037E+005  hours   (4319 days)
        Half-Life from Model Lake : 1.131E+006  hours   (4.713E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.43  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.30  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       0.0743          8.76         1000       
       Water     13.9            900          1000       
       Soil      85.6            1.8e+003     1000       
       Sediment  0.379           8.1e+003     0          
         Persistence Time: 1.56e+003 hr
    
    
    
    
                        

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