ChemSpider 2D Image | 5-Hydroxy-1-naphthyl 2-methylbenzenesulfonate | C17H14O4S

5-Hydroxy-1-naphthyl 2-methylbenzenesulfonate

  • Molecular FormulaC17H14O4S
  • Average mass314.356 Da
  • Monoisotopic mass314.061279 Da
  • ChemSpider ID5643730

More details:

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

2-Méthylbenzènesulfonate de 5-hydroxy-1-naphtyle [French] [ACD/IUPAC Name]
5-Hydroxy-1-naphthyl 2-methylbenzenesulfonate [ACD/IUPAC Name]
5-Hydroxy-1-naphthyl-2-methylbenzolsulfonat [German] [ACD/IUPAC Name]
Benzenesulfonic acid, 2-methyl-, 5-hydroxy-1-naphthalenyl ester [ACD/Index Name]
(5-hydroxynaphthalen-1-yl) 2-methylbenzenesulfonate
5-hydroxynaphthalen-1-yl 2-methylbenzenesulfonate
791840-17-0 [RN]
AC1OJ462
AGN-PC-0LYIZW
CHEMBL1441930
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/43179567 [DBID]
ZINC04666449 [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: 537.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 278.8±27.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 85.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 324.68
    ACD/KOC (pH 5.5): 2183.88
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 308.77
    ACD/KOC (pH 7.4): 2076.80
    Polar Surface Area: 72 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 231.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  10.59
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.390E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.5076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4093
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  26.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3643 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.996E+005
      Log Koc:  5.300 

 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 = 2.510 (BCF = 323.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.108E+008  hours   (1.295E+007 days)
    Half-Life from Model Lake : 3.391E+009  hours   (1.413E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00251         1.27         1000       
   Water     11              900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.85            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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