ChemSpider 2D Image | 3-((2,3-Dihydro-5-methyl-3-furyl)thio)tetrahydro-2-methylfuran-3-thiol | C10H16O2S2

3-((2,3-Dihydro-5-methyl-3-furyl)thio)tetrahydro-2-methylfuran-3-thiol

  • Molecular FormulaC10H16O2S2
  • Average mass232.363 Da
  • Monoisotopic mass232.059174 Da
  • ChemSpider ID2284004

More details:






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

253-882-6 [EINECS]
2-Méthyl-3-[(5-méthyl-2,3-dihydro-3-furanyl)sulfanyl]tétrahydro-3-furanethiol [French] [ACD/IUPAC Name]
2-Methyl-3-[(5-methyl-2,3-dihydro-3-furanyl)sulfanyl]tetrahydro-3-furanthiol [ACD/IUPAC Name]
2-Methyl-3-[(5-methyl-2,3-dihydro-3-furanyl)sulfanyl]tetrahydro-3-furanthiol [German] [ACD/IUPAC Name]
2-Methyl-3-[(5-methyl-2,3-dihydrofuran-3-yl)sulfanyl]tetrahydrofuran-3-thiol (non-preferred name)
3-((2,3-Dihydro-5-methyl-3-furyl)thio)tetrahydro-2-methylfuran-3-thiol
2-METHYL-3-[(5-METHYL-2,3-DIHYDROFURAN-3-YL)SULFANYL]OXOLANE-3-THIOL
3-[(2,3-dihydro-5-methyl-3-furyl)thio]tetrahydro-2-methylfuran-3-thiol
38325-23-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 354.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 168.4±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 63.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.63
ACD/KOC (pH 5.5): 260.28
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.05
ACD/KOC (pH 7.4): 251.27
Polar Surface Area: 83 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 192.3±5.0 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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000171  (Modified Grain method)
    Subcooled liquid VP: 0.000726 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):  295.8
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1603.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.767E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -6.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2417
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1825
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5265
 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):  0.0968 Pa (0.000726 mm Hg)
  Log Koa (Koawin est  ): 9.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-005 
       Octanol/air (Koa) model:  0.000368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.0286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2280 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.2
      Log Koc:  1.604 

 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 = 1.103 (BCF = 12.67)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+005  hours   (1.042E+004 days)
    Half-Life from Model Lake : 2.727E+006  hours   (1.136E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0137          0.469        1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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