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

4-Ethoxy-N,N-dimethyl-1-naphthalenesulfonamide

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID3829301

More details:






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

1-Naphthalenesulfonamide, 4-ethoxy-N,N-dimethyl- [ACD/Index Name]
4-Éthoxy-N,N-diméthyl-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N,N-dimethyl-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-Ethoxy-N,N-dimethyl-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
299404-24-3 [RN]
4-ethoxy-N,N-dimethylnaphthalene-1-sulfonamide
4-Ethoxy-naphthalene-1-sulfonic acid dimethylamide
AC1NEARI
AGN-PC-0LEMZU
AKOS001415471
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03156508 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 432.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.4±29.3 °C
    Index of Refraction: 1.588
    Molar Refractivity: 77.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.82
    ACD/KOC (pH 5.5): 1652.16
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.82
    ACD/KOC (pH 7.4): 1652.16
    Polar Surface Area: 55 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 229.6±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) =  2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  409.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
        Subcooled liquid VP: 4.92E-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):  66.25
           log Kow used: 2.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.5829 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.56E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.354E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.80  (KowWin est)
      Log Kaw used:  -6.195  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.995
          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)    :   0.1762
       Biowin6 (MITI Non-Linear Model):   0.0471
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2288
     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):  0.000656 Pa (4.92E-006 mm Hg)
      Log Koa (Koawin est  ): 8.995
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00457 
           Octanol/air (Koa) model:  0.000243 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.142 
           Mackay model           :  0.268 
           Octanol/air (Koa) model:  0.019 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.9664 E-12 cm3/molecule-sec
          Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.589 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4046
          Log Koc:  3.607 
    
     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 = 1.452 (BCF = 28.34)
           log Kow used: 2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.273E+004  hours   (2614 days)
        Half-Life from Model Lake : 6.845E+005  hours   (2.852E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.31  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.20  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       0.107           11.2         1000       
       Water     15.4            900          1000       
       Soil      84.3            1.8e+003     1000       
       Sediment  0.227           8.1e+003     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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