ChemSpider 2D Image | 4-Ethoxy-N-isopropyl-1-naphthalenesulfonamide | C15H19NO3S

4-Ethoxy-N-isopropyl-1-naphthalenesulfonamide

  • Molecular FormulaC15H19NO3S
  • Average mass293.381 Da
  • Monoisotopic mass293.108551 Da
  • ChemSpider ID4975365

More details:

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

1-Naphthalenesulfonamide, 4-ethoxy-N-(1-methylethyl)- [ACD/Index Name]
4-Éthoxy-N-isopropyl-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-isopropyl-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-Ethoxy-N-isopropyl-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-isopropylnaphthalene-1-sulfonamide
[(4-ethoxynaphthyl)sulfonyl](methylethyl)amine
4-ethoxy-N-(propan-2-yl)naphthalene-1-sulfonamide
4-ethoxy-N-propan-2-ylnaphthalene-1-sulfonamide
873588-82-0 [RN]
AC1O6E7K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43302242 [DBID]
ZINC06747002 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 448.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.2±29.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 279.42
    ACD/KOC (pH 5.5): 1961.73
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 279.42
    ACD/KOC (pH 7.4): 1961.71
    Polar Surface Area: 64 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 248.0±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  13.95
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4222 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.7486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0838
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0629
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 9.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8134 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9610
      Log Koc:  3.983 

 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 = 1.990 (BCF = 97.62)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.023E+004  hours   (3343 days)
    Half-Life from Model Lake : 8.754E+005  hours   (3.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0864          6.61         1000       
   Water     13.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.967           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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