ChemSpider 2D Image | 1-(2-Naphthyl)ethanethione | C12H10S

1-(2-Naphthyl)ethanethione

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID9861747

More details:






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

1-(2-Naphthyl)ethanethione [ACD/IUPAC Name]
1-(2-Naphthyl)ethanthion [German] [ACD/IUPAC Name]
1-(2-Naphtyl)éthanethione [French] [ACD/IUPAC Name]
Ethanethione, 1-(2-naphthalenyl)- [ACD/Index Name]
1-(NAPHTHALEN-2-YL)ETHANE-1-THIONE
1-(NAPHTHALEN-2-YL)ETHANETHIONE
1-(naphthalen-7-yl)ethanethione
1027086-30-1 [RN]
MFCD09999584

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 318.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 146.2±23.2 °C
Index of Refraction: 1.677
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 194.26
ACD/KOC (pH 5.5): 1512.29
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 194.26
ACD/KOC (pH 7.4): 1512.29
Polar Surface Area: 32 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 162.9±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000192  (Modified Grain method)
    Subcooled liquid VP: 0.000758 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):  75.5
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -1.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.1201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.101 Pa (0.000758 mm Hg)
  Log Koa (Koawin est  ): 5.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7549 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720.5
      Log Koc:  2.858 

 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 = 1.854 (BCF = 71.38)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000494 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.01  hours
    Half-Life from Model Lake :      147.3  hours   (6.137 days)

 Removal In Wastewater Treatment:
    Total removal:              25.15  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.56  percent
    Total to Air:               16.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.897           5.38         1000       
   Water     18.8            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.582           3.24e+003    0          
     Persistence Time: 390 hr




                    

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