ChemSpider 2D Image | 1-Naphthylthiol | C10H8S

1-Naphthylthiol

  • Molecular FormulaC10H8S
  • Average mass160.236 Da
  • Monoisotopic mass160.034668 Da
  • ChemSpider ID61557

More details:

Featured data source
The Merck Index Online

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

1-Mercaptonaphthalene
1-Naphtalènethiol [French] [ACD/IUPAC Name]
1-Naphthalenethiol [ACD/Index Name] [ACD/IUPAC Name]
1-Naphthalinthiol [German] [ACD/IUPAC Name]
1-Naphthylthiol
208-462-7 [EINECS]
529-36-2 [RN]
MFCD00039599 [MDL number]
Naphthalene-1-thiol
α-Naphthalenethiol
More...

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

9A78CP495H [DBID]
AI3-14854 [DBID]
UNII:9A78CP495H [DBID]
UNII-9A78CP495H [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar B24876
      26-36/37 Alfa Aesar B24876
      H302-H315-H319-H335 Alfa Aesar B24876
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24876
      Warning Alfa Aesar B24876
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24876
  • Gas Chromatography

    • Retention Index (Kovats):

      1551 (estimated with error: 46) NIST Spectra mainlib_73587, replib_158967

    • Retention Index (Linear):

      2131 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 529362; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 134.2±16.7 °C
Index of Refraction: 1.694
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 235.30
ACD/KOC (pH 5.5): 1700.53
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 37.51
ACD/KOC (pH 7.4): 271.09
Polar Surface Area: 39 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 136.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00279  (Modified Grain method)
    BP  (exp database):  285 deg C
    Subcooled liquid VP: 0.00431 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):  34.4
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -2.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6713
   Biowin2 (Non-Linear Model)     :   0.6755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2930
   Biowin6 (MITI Non-Linear Model):   0.2211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 6.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  8.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3874 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 2.273 (BCF = 187.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.96  hours   (1.374 days)
    Half-Life from Model Lake :      465.8  hours   (19.41 days)

 Removal In Wastewater Treatment:
    Total removal:              24.95  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.71  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.05         1000       
   Water     23              360          1000       
   Soil      74.7            720          1000       
   Sediment  2.16            3.24e+003    0          
     Persistence Time: 461 hr

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