ChemSpider 2D Image | 9,10-dithioanthracene | C14H10S2

9,10-dithioanthracene

  • Molecular FormulaC14H10S2
  • Average mass242.359 Da
  • Monoisotopic mass242.022385 Da
  • ChemSpider ID742334

More details:






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

9,10-Anthracendithiol [German] [ACD/IUPAC Name]
9,10-Anthracenedithiol [ACD/Index Name] [ACD/IUPAC Name]
9,10-Anthracènedithiol [French] [ACD/IUPAC Name]
9,10-dithioanthracene
86756-29-8 [RN]
AC1LI63Y
AGN-PC-0JWZNO
anthracene-9,10-dithiol
MCULE-4611586490
MolPort-002-841-816
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-800/41069620 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 452.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 230.5±15.1 °C
Index of Refraction: 1.802
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2628.47
ACD/KOC (pH 5.5): 9210.11
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 172.02
ACD/KOC (pH 7.4): 602.77
Polar Surface Area: 78 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 182.9±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
    Subcooled liquid VP: 6.4E-006 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):  0.02586
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018488 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-007  atm-m3/mole
   Group Method:   1.02E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.364E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -4.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.3935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.000853 Pa (6.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.00668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2737 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 3.712 (BCF = 5153)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8938  hours   (372.4 days)
    Half-Life from Model Lake : 9.763E+004  hours   (4068 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0403          2.05         1000       
   Water     5.45            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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