ChemSpider 2D Image | 4-Methoxy-1-naphthalenesulfonic acid | C11H10O4S

4-Methoxy-1-naphthalenesulfonic acid

  • Molecular FormulaC11H10O4S
  • Average mass238.260 Da
  • Monoisotopic mass238.029984 Da
  • ChemSpider ID369526

More details:

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

141870-15-7 [RN]
1-Naphthalenesulfonic acid, 4-methoxy- [ACD/Index Name]
4-Methoxy-1-naphthalenesulfonic acid [ACD/IUPAC Name]
4-Methoxy-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
4-methoxynaphthalene-1-sulfonic acid
Acide 4-méthoxy-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
1-methoxynaphthalene-4-sulfonate
4-Methoxy-naphthalene-1-sulfonic acid
4-methoxynaphthyl-1-sulfonate
84473-60-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC91514 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 61.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): -2.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 72 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 170.3±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  2.291e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5048e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.283E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5423
   Biowin2 (Non-Linear Model)     :   0.6996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.1664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0149
 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):  8.79E-006 Pa (6.59E-008 mm Hg)
  Log Koa (Koawin est  ): 9.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.000509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2330 E-12 cm3/molecule-sec
      Half-Life =     0.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.26
      Log Koc:  1.988 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.233E+007  hours   (2.597E+006 days)
    Half-Life from Model Lake : 6.799E+008  hours   (2.833E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00541         16.9         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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