ChemSpider 2D Image | MFCD00056614 | C12H10OS

MFCD00056614

  • Molecular FormulaC12H10OS
  • Average mass202.272 Da
  • Monoisotopic mass202.045242 Da
  • ChemSpider ID144417

More details:

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

831-23-2 [RN]
Éthanethioate de S-2-naphtyle [French] [ACD/IUPAC Name]
Ethanethioic acid, S-2-naphthalenyl ester [ACD/Index Name]
MFCD00056614
S-2-Naphthyl ethanethioate [ACD/IUPAC Name]
S-2-Naphthyl-ethanthioat [German] [ACD/IUPAC Name]
β-Thionaphthyl acetate
β-THIONAPHTHYL ACETATE
??-THIONAPHTHYL ACETATE
1-(NAPHTHALEN-2-YLSULFANYL)ETHAN-1-ONE
More...

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

T1264_SIGMA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 154.8±12.8 °C
    Index of Refraction: 1.655
    Molar Refractivity: 61.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.68
    ACD/KOC (pH 5.5): 1794.31
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.68
    ACD/KOC (pH 7.4): 1794.31
    Polar Surface Area: 42 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 49.6±5.0 dyne/cm
    Molar Volume: 168.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  56.44
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.5341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1683
   Biowin6 (MITI Non-Linear Model):   0.0792
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 7.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.000922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6993 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1034
      Log Koc:  3.015 

 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 = 1.895 (BCF = 78.48)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        684  hours   (28.5 days)
    Half-Life from Model Lake :       7581  hours   (315.9 days)

 Removal In Wastewater Treatment:
    Total removal:              10.46  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            17.5         1000       
   Water     24.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.823           3.24e+003    0          
     Persistence Time: 482 hr

    Click to predict properties on the Chemicalize site


    Advertisement