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Search term: MF = 'C_{7}H_{8}OS_{2}'
ChemSpider 2D Image | 2,5-Dimethyl-7lambda~4~-[1,2]dithiolo[1,5-b][1,2]oxathiole | C7H8OS2

2,5-Dimethyl-7λ4-[1,2]dithiolo[1,5-b][1,2]oxathiole

  • Molecular FormulaC7H8OS2
  • Average mass172.268 Da
  • Monoisotopic mass172.001648 Da
  • ChemSpider ID516305

More details:

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

2,5-Dimethyl-7λ4-[1,2]dithiolo[1,5-b][1,2]oxathiol [German] [ACD/IUPAC Name]
2,5-Dimethyl-7λ4-[1,2]dithiolo[1,5-b][1,2]oxathiole [ACD/IUPAC Name]
2,5-Diméthyl-7λ4-[1,2]dithiolo[1,5-b][1,2]oxathiole [French] [ACD/IUPAC Name]
7λ4-[1,2]Dithiolo[1,5-b][1,2]oxathiole, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-3,3a-dithia-4-oxapentalene

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 46.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 41 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 119.1±7.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00779  (Modified Grain method)
    Subcooled liquid VP: 0.0173 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):  252.9
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.982E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -0.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2129
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 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):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 2.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  1.73E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  1.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 399.0720 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.298 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 7.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.5
      Log Koc:  2.934 

 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 = 1.442 (BCF = 27.64)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.0209 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.376  hours
    Half-Life from Model Lake :      125.1  hours   (5.211 days)

 Removal In Wastewater Treatment:
    Total removal:              89.17  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:               87.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.803           0.611        1000       
   Water     71.5            360          1000       
   Soil      26.9            720          1000       
   Sediment  0.801           3.24e+003    0          
     Persistence Time: 86.6 hr

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