ChemSpider 2D Image | MFCD00004872 | C8H10S2

MFCD00004872

  • Molecular FormulaC8H10S2
  • Average mass170.295 Da
  • Monoisotopic mass170.022385 Da
  • ChemSpider ID59434

More details:

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

1,4-Benzene dimethanethiol
1,4-BENZENEDIMETHANETHIOL [ACD/Index Name]
1,4-Bis(mercaptomethyl)benzene
1,4-Phenylendimethanthiol [German] [ACD/IUPAC Name]
1,4-Phenylenedimethanethiol [ACD/IUPAC Name]
1,4-Phénylènediméthanethiol [French] [ACD/IUPAC Name]
105-09-9 [RN]
203-269-4 [EINECS]
benzene-1,4-diyldimethanethiol
MFCD00004872
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

147273_ALDRICH [DBID]
NCIOpen2_000587 [DBID]
NSC 72094 [DBID]
NSC72094 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 118.8±17.1 °C
Index of Refraction: 1.607
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.60
ACD/KOC (pH 5.5): 1017.00
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.54
ACD/KOC (pH 7.4): 1007.28
Polar Surface Area: 78 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 150.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00544  (Modified Grain method)
    Subcooled liquid VP: 0.0056 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):  176.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.167 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.906E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1270
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 6.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  6.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  5.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4732 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1620
      Log Koc:  3.210 

 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 = 1.591 (BCF = 38.97)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.83  hours   (3.91 days)
    Half-Life from Model Lake :       1133  hours   (47.21 days)

 Removal In Wastewater Treatment:
    Total removal:               5.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.31  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           3            1000       
   Water     25.2            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.399           3.24e+003    0          
     Persistence Time: 452 hr

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