ChemSpider 2D Image | 1-(2-Naphthyl)ethanethiol | C12H12S

1-(2-Naphthyl)ethanethiol

  • Molecular FormulaC12H12S
  • Average mass188.289 Da
  • Monoisotopic mass188.065964 Da
  • ChemSpider ID9847546

More details:

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

1-(2-Naphthyl)ethanethiol [ACD/IUPAC Name]
1-(2-Naphthyl)ethanthiol [German] [ACD/IUPAC Name]
1-(2-Naphtyl)éthanethiol [French] [ACD/IUPAC Name]
2-Naphthalenemethanethiol, α-methyl- [ACD/Index Name]
1-(naphthalen-2-yl)ethane-1-thiol
100519-58-2 [RN]
1-Naphthalen-2-yl-ethanethiol
MFCD11193803

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 128.0±9.5 °C
Index of Refraction: 1.638
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 632.14
ACD/KOC (pH 5.5): 3519.00
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 629.73
ACD/KOC (pH 7.4): 3505.55
Polar Surface Area: 39 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 171.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000572  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  16.51
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.583E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.1434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1216
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 7.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0446 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9074
      Log Koc:  3.958 

 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 = 2.440 (BCF = 275.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.83  hours   (1.285 days)
    Half-Life from Model Lake :      451.4  hours   (18.81 days)

 Removal In Wastewater Treatment:
    Total removal:              34.63  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.32  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       0.277           2.59         1000       
   Water     22.3            360          1000       
   Soil      74              720          1000       
   Sediment  3.39            3.24e+003    0          
     Persistence Time: 467 hr

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