ChemSpider 2D Image | 3-(Ethylsulfanyl)-1-propanethiol | C5H12S2

3-(Ethylsulfanyl)-1-propanethiol

  • Molecular FormulaC5H12S2
  • Average mass136.279 Da
  • Monoisotopic mass136.038040 Da
  • ChemSpider ID458146

More details:

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

1-Propanethiol, 3-(ethylthio)- [ACD/Index Name]
3-(Ethylsulfanyl)-1-propanethiol [ACD/IUPAC Name]
3-(Éthylsulfanyl)-1-propanethiol [French] [ACD/IUPAC Name]
3-(Ethylsulfanyl)-1-propanthiol [German] [ACD/IUPAC Name]
000000-00-0 [RN]
1-Propanethiol,3-(ethylthio)-
3-(ETHYLSULFANYL)PROPANE-1-THIOL
36044-02-7 [RN]
3-Mercaptopropyl ethyl sulfide Silica(60???, low-cross linking) (PhosphonicS SPM32)
4-Thia-1-hexanethiol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 201.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 75.8±22.6 °C
Index of Refraction: 1.503
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.90
ACD/KOC (pH 5.5): 504.43
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.84
ACD/KOC (pH 7.4): 503.68
Polar Surface Area: 64 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 139.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.526  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  877.6
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -2.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.5815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8605
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  64 Pa (0.48 mm Hg)
  Log Koa (Koawin est  ): 4.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-008 
       Octanol/air (Koa) model:  2.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-006 
       Mackay model           :  3.75E-006 
       Octanol/air (Koa) model:  1.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9871 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.099 (BCF = 12.55)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      34.86  hours   (1.452 days)
    Half-Life from Model Lake :      478.2  hours   (19.92 days)

 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.59  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.508           4.21         1000       
   Water     28              360          1000       
   Soil      71.4            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 418 hr

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