ChemSpider 2D Image | ANETHOLTRITHION | C10H8OS3

ANETHOLTRITHION

  • Molecular FormulaC10H8OS3
  • Average mass240.365 Da
  • Monoisotopic mass239.973724 Da
  • ChemSpider ID2109

More details:



Featured data source



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

(p-Methoxyphenyl)trithiopropene
208-528-5 [EINECS]
3-(p-Anisyl)-4,5-dithiacyclopent-2-ene-1-thione
3-(p-Anisyl)trithione
3-(p-Methoxyphenyl)-4,5-dithiacyclopent-2-ene-1-thione
3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)- [ACD/Index Name]
5-(4-Methoxyphenyl)-3H-1,2-dithiol-3-thion [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-3H-1,2-dithiole-3-thione [French] [ACD/IUPAC Name]
5-(p-Methoxyphenyl)-1,2-dithiacyclopent-4-ene-3-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS008284 [DBID]
AIDS-008284 [DBID]
BRN 0158393 [DBID]
CCRIS 4693 [DBID]
CCRIS 6289 [DBID]
D01584 [DBID]
SKF 1717 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow powder Novochemy [NC-22280]
    • Safety:

      20/21/22 Novochemy [NC-22280]
      20/21/36/37/39 Novochemy [NC-22280]
      GHS07; GHS09 Novochemy [NC-22280]
      H332; H403 Novochemy [NC-22280]
      IRRITANT Matrix Scientific 074707
      P301+P310; P337+P313 Novochemy [NC-22280]
      R52/53 Novochemy [NC-22280]
      Warning Novochemy [NC-22280]
    • Target Organs:

      Others TargetMol T1285
    • Bio Activity:

      Anethole trithione is a drug used in the treatment of dry mouth? being studied in the treatment of cancer. MedChem Express HY-B1223
      Others MedChem Express HY-B1223
      Others TargetMol T1285

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

Density: 1.4±0.1 g/cm3
Boiling Point: 398.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 194.6±30.7 °C
Index of Refraction: 1.732
Molar Refractivity: 67.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 340.62
ACD/KOC (pH 5.5): 2260.49
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 340.62
ACD/KOC (pH 7.4): 2260.49
Polar Surface Area: 92 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 169.5±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) =  3.29
    Log Kow (Exper. database match) =  3.82
       Exper. Ref:  Bona,M et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  14.61
       log Kow used: 3.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (exp database)
  Log Kaw used:  -3.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2318
   Biowin6 (MITI Non-Linear Model):   0.0716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4793
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 7.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.9467 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.130 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.2
      Log Koc:  2.492 

 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 = 2.241 (BCF = 174.3)
       log Kow used: 3.82 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      303.1  hours   (12.63 days)
    Half-Life from Model Lake :       3437  hours   (143.2 days)

 Removal In Wastewater Treatment:
    Total removal:              22.69  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.30  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0329          0.728        1000       
   Water     17.3            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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