ChemSpider 2D Image | RG9610000 | C8H18S2

RG9610000

  • Molecular FormulaC8H18S2
  • Average mass178.359 Da
  • Monoisotopic mass178.084991 Da
  • ChemSpider ID13838

More details:

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

1,8-Dimercaptooctane
1,8-Octamethylenedithiol
1,8-Octandithiol [German] [ACD/IUPAC Name]
1,8-Octanedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,8-Octanedithiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1191-62-4 [RN]
214-738-8 [EINECS]
MFCD00003574 [MDL number]
Octamethylene dimercaptan
Octane-1,8-dithiol
More...

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

3514 [DBID]
KH3W3161HS [DBID]
662615_ALDRICH [DBID]
BRN 1735431 [DBID]
FEMA No. 3514 [DBID]
O3605_ALDRICH [DBID]
UNII:KH3W3161HS [DBID]
UNII-KH3W3161HS [DBID]
W351407_ALDRICH [DBID]
ZINC04262399 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 269.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 101.1±17.4 °C
Index of Refraction: 1.494
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.32
ACD/KOC (pH 5.5): 1692.34
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.96
ACD/KOC (pH 7.4): 1689.62
Polar Surface Area: 78 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 188.7±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00975  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  269-270 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.79
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-004  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -1.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.6168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5769
   Biowin6 (MITI Non-Linear Model):   0.6927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0440
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.33 Pa (0.00996 mm Hg)
  Log Koa (Koawin est  ): 5.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.16E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3999 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 1.501 (BCF = 31.72)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.189  hours
    Half-Life from Model Lake :      179.5  hours   (7.479 days)

 Removal In Wastewater Treatment:
    Total removal:              41.44  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    36.52  percent
    Total to Air:                4.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.365           2.81         1000       
   Water     19              360          1000       
   Soil      77.2            720          1000       
   Sediment  3.43            3.24e+003    0          
     Persistence Time: 445 hr

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