ChemSpider 2D Image | 2,6-Dimethyl-4-heptanethione | C9H18S

2,6-Dimethyl-4-heptanethione

  • Molecular FormulaC9H18S
  • Average mass158.304 Da
  • Monoisotopic mass158.112915 Da
  • ChemSpider ID9237818

More details:

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

2,6-Dimethyl-4-heptanethione [ACD/IUPAC Name]
2,6-Diméthyl-4-heptanethione [French] [ACD/IUPAC Name]
2,6-Dimethyl-4-heptanthion [German] [ACD/IUPAC Name]
4-Heptanethione, 2,6-dimethyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 197.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 73.5±22.6 °C
Index of Refraction: 1.469
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.45
ACD/KOC (pH 5.5): 1507.76
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.45
ACD/KOC (pH 7.4): 1507.76
Polar Surface Area: 32 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 182.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.614  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  149.9
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  1.270  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.6815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  74.5 Pa (0.559 mm Hg)
  Log Koa (Koawin est  ): 1.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-008 
       Octanol/air (Koa) model:  1.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  1.39E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2676 E-12 cm3/molecule-sec
      Half-Life =     1.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.44
      Log Koc:  1.927 

 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 = 1.705 (BCF = 50.68)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.455 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.285  hours
    Half-Life from Model Lake :      119.5  hours   (4.98 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.45  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.22  percent
    Total to Air:               96.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.8            31.1         1000       
   Water     67.5            360          1000       
   Soil      3.33            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 91 hr

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