ChemSpider 2D Image | 1-(2-Methyl-1,3-dithiolan-2-yl)ethanone | C6H10OS2

1-(2-Methyl-1,3-dithiolan-2-yl)ethanone

  • Molecular FormulaC6H10OS2
  • Average mass162.273 Da
  • Monoisotopic mass162.017303 Da
  • ChemSpider ID33450

More details:

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

1-(2-Methyl-1,3-dithiolan-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-1,3-dithiolan-2-yl)ethanone [ACD/IUPAC Name]
1-(2-Méthyl-1,3-dithiolan-2-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-methyl-1,3-dithiolan-2-yl)- [ACD/Index Name]
1-(2-METHYL-1,3-DITHIOLAN-2-YL)-ETHANONE
1,3-Dithiolane, 2-acetyl-2-methyl-
2-Acetyl-2-methyl-1,3-dithiolane
33266-07-8 [RN]
5-19-04-00040 [Beilstein]
Ethanone, 1-(2-methyl-1,3-dithiolan-2-yl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4306520 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 253.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 106.7±16.0 °C
Index of Refraction: 1.553
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 92.37
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 92.37
Polar Surface Area: 68 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 137.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0459  (Modified Grain method)
    Subcooled liquid VP: 0.0724 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):  2345
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9156.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4932
   Biowin2 (Non-Linear Model)     :   0.1867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.3979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  9.65 Pa (0.0724 mm Hg)
  Log Koa (Koawin est  ): 8.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  9.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5022 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.26
      Log Koc:  1.583 

 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 = 0.612 (BCF = 4.09)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+005  hours   (9417 days)
    Half-Life from Model Lake : 2.466E+006  hours   (1.027E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0341          16.6         1000       
   Water     29.2            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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