ChemSpider 2D Image | 2-Methyl-3-furyl propyl disulfide | C8H12OS2

2-Methyl-3-furyl propyl disulfide

  • Molecular FormulaC8H12OS2
  • Average mass188.310 Da
  • Monoisotopic mass188.032959 Da
  • ChemSpider ID39721

More details:






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

262-650-3 [EINECS]
28976715 [Beilstein]
2-Methyl-3-(propyldithio)furan
2-Methyl-3-furyl propyl disulfide [ACD/IUPAC Name]
61197-09-9 [RN]
Furan, 2-methyl-3-(propyldithio)- [ACD/Index Name]
T5OJ B1 CSS3 [WLN]
[61197-09-9]
2-Methyl-3-(propyldisulfanyl)furan [ACD/IUPAC Name]
2-Methyl-3-(propyldisulfanyl)furan [German] [ACD/IUPAC Name]
More...

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

L68JIN0W7Q [DBID]
CCRIS 4693 [DBID]
FEMA No. 3607 [DBID]
UNII:L68JIN0W7Q [DBID]
UNII-L68JIN0W7Q [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 231.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 94.0±25.1 °C
Index of Refraction: 1.563
Molar Refractivity: 53.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 341.01
ACD/KOC (pH 5.5): 2262.33
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 341.01
ACD/KOC (pH 7.4): 2262.33
Polar Surface Area: 64 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 165.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00863  (Modified Grain method)
    Subcooled liquid VP: 0.0124 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):  19.64
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -1.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.7134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.1847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2459
 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):  1.65 Pa (0.0124 mm Hg)
  Log Koa (Koawin est  ): 5.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-006 
       Octanol/air (Koa) model:  1.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-005 
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  9.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 435.4129 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.687 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2912
      Log Koc:  3.464 

 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 = 2.372 (BCF = 235.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000471 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.106  hours
    Half-Life from Model Lake :      148.9  hours   (6.206 days)

 Removal In Wastewater Treatment:
    Total removal:              39.97  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    27.38  percent
    Total to Air:               12.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0459          0.59         1000       
   Water     10.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 938 hr




                    

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