ChemSpider 2D Image | 6-Methoxy-N-(tetrahydro-2-furanylmethyl)-2-naphthalenesulfonamide | C16H19NO4S

6-Methoxy-N-(tetrahydro-2-furanylmethyl)-2-naphthalenesulfonamide

  • Molecular FormulaC16H19NO4S
  • Average mass321.391 Da
  • Monoisotopic mass321.103485 Da
  • ChemSpider ID2170531

More details:

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

2-Naphthalenesulfonamide, 6-methoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
6-Méthoxy-N-(tétrahydro-2-furanylméthyl)-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
6-Methoxy-N-(tetrahydro-2-furanylmethyl)-2-naphthalenesulfonamide [ACD/IUPAC Name]
6-Methoxy-N-(tetrahydro-2-furanylmethyl)-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
6-Methoxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-sulfonamide
6-Methoxy-naphthalene-2-sulfonic acid (tetrahydro-furan-2-ylmethyl)-amide
[(6-methoxy(2-naphthyl))sulfonyl](oxolan-2-ylmethyl)amine
332388-74-6 [RN]
6-methoxy-N-((tetrahydrofuran-2-yl)methyl)naphthalene-2-sulfonamide
6-methoxy-N-(oxolan-2-ylmethyl)naphthalene-2-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/14195633 [DBID]
BAS 01549807 [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: 513.8±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.5±29.0 °C
    Index of Refraction: 1.592
    Molar Refractivity: 86.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.84
    ACD/KOC (pH 5.5): 521.06
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.83
    ACD/KOC (pH 7.4): 520.85
    Polar Surface Area: 73 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 253.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-007 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):  53.71
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -9.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3791
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1235
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1899
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1981 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2081
      Log Koc:  3.318 

 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 = 1.314 (BCF = 20.58)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+008  hours   (5.373E+006 days)
    Half-Life from Model Lake : 1.407E+009  hours   (5.861E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000365        5.68         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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