ChemSpider 2D Image | N-(2-Phenoxyethyl)-2-naphthalenesulfonamide | C18H17NO3S

N-(2-Phenoxyethyl)-2-naphthalenesulfonamide

  • Molecular FormulaC18H17NO3S
  • Average mass327.397 Da
  • Monoisotopic mass327.092926 Da
  • ChemSpider ID1721583

More details:

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

2-Naphthalenesulfonamide, N-(2-phenoxyethyl)- [ACD/Index Name]
N-(2-Phénoxyéthyl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Phenoxyethyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(2-Phenoxyethyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-(2-phenoxyethyl)naphthalene-2-sulfonamide
(2-naphthylsulfonyl)(2-phenoxyethyl)amine
296273-89-7 [RN]
MFCD00685541

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

AG-205/05184040 [DBID]
Enamine_002474 [DBID]
MLS000536633 [DBID]
SMR000151547 [DBID]
ZINC03059050 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.8±30.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 92.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 645.15
    ACD/KOC (pH 5.5): 3570.71
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.72
    ACD/KOC (pH 7.4): 3568.33
    Polar Surface Area: 64 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 259.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.41E-008 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):  5.366
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1308
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1391
 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):  1.12E-005 Pa (8.41E-008 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5315 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.667E+004
      Log Koc:  4.885 

 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 = 2.183 (BCF = 152.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+006  hours   (8.489E+004 days)
    Half-Life from Model Lake : 2.222E+007  hours   (9.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0404          4.04         1000       
   Water     12.8            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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