ChemSpider 2D Image | 1-Naphthylacetylenethiol | C12H8S

1-Naphthylacetylenethiol

  • Molecular FormulaC12H8S
  • Average mass184.257 Da
  • Monoisotopic mass184.034668 Da
  • ChemSpider ID3900408

More details:

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

1-Naphthylacetylenethiol [ACD/IUPAC Name]
1-Naphthylacetylenthiol [German] [ACD/IUPAC Name]
1-Naphtylacétylènethiol [French] [ACD/IUPAC Name]
Ethynethiol, 2-(1-naphthalenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 152.5±20.4 °C
Index of Refraction: 1.695
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1342.53
ACD/KOC (pH 5.5): 5864.71
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 158.97
ACD/KOC (pH 7.4): 694.45
Polar Surface Area: 39 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 154.7±5.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000428 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):  61.09
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -3.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2215
   Biowin6 (MITI Non-Linear Model):   0.1243
 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):  0.0571 Pa (0.000428 mm Hg)
  Log Koa (Koawin est  ): 6.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-005 
       Octanol/air (Koa) model:  9.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.00419 
       Octanol/air (Koa) model:  7.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7994 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.034 

 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 = 1.945 (BCF = 88.2)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       46.8  hours   (1.95 days)
    Half-Life from Model Lake :      624.4  hours   (26.01 days)

 Removal In Wastewater Treatment:
    Total removal:              12.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.51  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.381           3.61         1000       
   Water     23.8            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.936           3.24e+003    0          
     Persistence Time: 457 hr

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