ChemSpider 2D Image | (Ethylsulfanyl)(~2~H_5_)ethane | C4H5D5S

(Ethylsulfanyl)(2H5)ethane

  • Molecular FormulaC4H5D5S
  • Average mass95.218 Da
  • Monoisotopic mass95.081703 Da
  • ChemSpider ID126854

  • Non-standard isotope - Non-standard isotope

More details:

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

(Ethylsulfanyl)(2H5)ethan [German] [ACD/IUPAC Name]
(Ethylsulfanyl)(2H5)ethane [ACD/IUPAC Name]
(Éthylsulfanyl)(2H5)éthane [French] [ACD/IUPAC Name]
Ethane-d5, 1-(ethylthio)- [ACD/Index Name]
1,1,1,2,2-PENTADEUTERIO-2-ETHYLSULFANYL-ETHANE
61260-04-6 [RN]
Ethyl ethyl-d5 sulfide

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

Density: 0.8±0.1 g/cm3
Boiling Point: 94.4±8.0 °C at 760 mmHg
Vapour Pressure: 54.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±0.0 kJ/mol
Flash Point: -9.4±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.53
ACD/KOC (pH 5.5): 323.59
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.53
ACD/KOC (pH 7.4): 323.59
Polar Surface Area: 25 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 108.5±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) =  1.90
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -103.9 deg C
    BP  (exp database):  92.1 deg C
    VP  (exp database):  6.02E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2687
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3130 mg/L (20 deg C)
        Exper. Ref:  VALVANI,SC ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2446.3 mg/L
    Wat Sol (Exper. database match) =  3130.00
       Exper. Ref:  VALVANI,SC ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-003  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
   Exper Database: 8.91E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.318E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -1.439  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5435
   Biowin6 (MITI Non-Linear Model):   0.6942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4952
     BioHC Half-Life (days)     :   3.1275

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.03E+003 Pa (60.2 mm Hg)
  Log Koa (Koawin est  ): 3.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-010 
       Octanol/air (Koa) model:  6.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-008 
       Mackay model           :  2.99E-008 
       Octanol/air (Koa) model:  4.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6050 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.17E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.802 (BCF = 6.331)
       log Kow used: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000891 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.593  hours
    Half-Life from Model Lake :      97.01  hours   (4.042 days)

 Removal In Wastewater Treatment:
    Total removal:              28.83  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:               27.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.62            17.1         1000       
   Water     43.8            360          1000       
   Soil      47.5            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 164 hr

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