ChemSpider 2D Image | 2-((3-Methylbutyl)thio)ethyl formate | C8H16O2S

2-((3-Methylbutyl)thio)ethyl formate

  • Molecular FormulaC8H16O2S
  • Average mass176.276 Da
  • Monoisotopic mass176.087097 Da
  • ChemSpider ID2286583

More details:

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

2-((3-Methylbutyl)thio)ethyl formate
2-[(3-Methylbutyl)sulfanyl]ethyl formate [ACD/IUPAC Name]
2-[(3-Methylbutyl)sulfanyl]ethylformiat [German] [ACD/IUPAC Name]
280-865-0 [EINECS]
83803-47-8 [RN]
Ethanol, 2-((3-methylbutyl)thio)-, formate
Ethanol, 2-[(3-methylbutyl)thio]-, 1-formate
Ethanol, 2-[(3-methylbutyl)thio]-, formate [ACD/Index Name]
Formiate de 2-[(3-méthylbutyl)sulfanyl]éthyle [French] [ACD/IUPAC Name]
2-[(3-methylbutyl)thio]ethyl formate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 99.1±10.6 °C
Index of Refraction: 1.461
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.78
ACD/KOC (pH 5.5): 586.99
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.78
ACD/KOC (pH 7.4): 586.99
Polar Surface Area: 52 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 178.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.149  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  630.2
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   4.55E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.484E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9498  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6793
   Biowin6 (MITI Non-Linear Model):   0.8235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7869
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 5.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  8.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5935 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.9
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.483E+001  L/mol-sec
  Kb Half-Life at pH 8:      12.987  hours  
  Kb Half-Life at pH 7:       5.411  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.067 (BCF = 11.66)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      172.2  hours   (7.175 days)
    Half-Life from Model Lake :       1990  hours   (82.91 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1               10           1000       
   Water     28.7            360          1000       
   Soil      70.1            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 433 hr

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