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ChemSpider 2D Image | Mesulfen | C14H12S2

Mesulfen

  • Molecular FormulaC14H12S2
  • Average mass244.375 Da
  • Monoisotopic mass244.038040 Da
  • ChemSpider ID60604

More details:

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

2,8-Dimethylthianthren [German] [ACD/IUPAC Name]
2,8-Dimethylthianthrene [ACD/IUPAC Name]
2,8-Diméthylthianthrène [French] [ACD/IUPAC Name]
Mesulfen [Wiki]
Thianthrene, 2,8-dimethyl- [ACD/Index Name]
55214-93-2 [RN]
Mesulfen [DCF:INN] [INN]
Mesulfene [French] [INN]
Mesulfeno [Spanish] [INN]
Mesulfenum [Latin]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 382.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 191.3±24.9 °C
Index of Refraction: 1.686
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5564.49
ACD/KOC (pH 5.5): 16694.28
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5564.49
ACD/KOC (pH 7.4): 16694.28
Polar Surface Area: 51 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 197.6±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-006  (Modified Grain method)
    MP  (exp database):  123 deg C
    Subcooled liquid VP: 6.8E-005 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):  0.0174
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7405
   Biowin2 (Non-Linear Model)     :   0.6666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1174
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9302
     BioHC Half-Life (days)     :  85.1541

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00907 Pa (6.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.00494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5817 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.352E+004
      Log Koc:  4.729 

 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 = 3.857 (BCF = 7200)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      907.8  hours   (37.82 days)
    Half-Life from Model Lake : 1.003E+004  hours   (418.1 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           6.33         1000       
   Water     4.45            900          1000       
   Soil      37.1            1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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