ChemSpider 2D Image | Hexyl 3-mercaptobutyrate | C10H20O2S

Hexyl 3-mercaptobutyrate

  • Molecular FormulaC10H20O2S
  • Average mass204.330 Da
  • Monoisotopic mass204.118393 Da
  • ChemSpider ID8140000

More details:






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

3-Mercaptobutanoic acid hexyl ester
3-Sulfanylbutanoate d'hexyle [French] [ACD/IUPAC Name]
796857-79-9 [RN]
Butanoic acid, 3-mercapto-, hexyl ester [ACD/Index Name]
HEXYL 3-MERCAPTOBUTANOATE
Hexyl 3-mercaptobutyrate
Hexyl 3-sulfanylbutanoate [ACD/IUPAC Name]
Hexyl-3-sulfanylbutanoat [German] [ACD/IUPAC Name]
SHY1&1VO6 [WLN]

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

8YR6WE522M [DBID]
UNII:8YR6WE522M [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 133.7±10.5 °C
Index of Refraction: 1.461
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 458.90
ACD/KOC (pH 5.5): 2798.05
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 458.01
ACD/KOC (pH 7.4): 2792.63
Polar Surface Area: 65 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 211.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.87
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -2.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9329
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1862  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6946
   Biowin6 (MITI Non-Linear Model):   0.8305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5212
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 6.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  6.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  5.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0291 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  390.9
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.134 (BCF = 136.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.97  hours
    Half-Life from Model Lake :      337.8  hours   (14.07 days)

 Removal In Wastewater Treatment:
    Total removal:              19.60  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.41  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.487           4.35         1000       
   Water     22.3            360          1000       
   Soil      75.8            720          1000       
   Sediment  1.44            3.24e+003    0          
     Persistence Time: 452 hr




                    

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