ChemSpider 2D Image | Heptyl sulfanylacetate | C9H18O2S

Heptyl sulfanylacetate

  • Molecular FormulaC9H18O2S
  • Average mass190.303 Da
  • Monoisotopic mass190.102753 Da
  • ChemSpider ID148840

More details:

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

254-530-4 [EINECS]
39583-10-3 [RN]
Acetic acid, 2-mercapto-, heptyl ester [ACD/Index Name]
Heptyl sulfanylacetate [ACD/IUPAC Name]
Heptyl-sulfanylacetat [German] [ACD/IUPAC Name]
Sulfanylacétate d'heptyle [French] [ACD/IUPAC Name]
51865-80-6 [RN]
acetic acid, mercapto-, heptyl ester
heptyl 2-sulfanylacetate
heptyl mercaptoacetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 130.1±7.8 °C
Index of Refraction: 1.461
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 470.57
ACD/KOC (pH 5.5): 2846.16
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 374.03
ACD/KOC (pH 7.4): 2262.24
Polar Surface Area: 65 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 194.6±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  80
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.333 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 :   3.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.229E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -2.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2172  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0712  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8360
   Biowin6 (MITI Non-Linear Model):   0.9244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7926
 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):  2.63 Pa (0.0197 mm Hg)
  Log Koa (Koawin est  ): 6.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  3.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-005 
       Mackay model           :  9.14E-005 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5648 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.347E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.956  days   
  Kb Half-Life at pH 7:      59.564  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.813 (BCF = 64.99)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.09  hours   (1.046 days)
    Half-Life from Model Lake :      389.4  hours   (16.23 days)

 Removal In Wastewater Treatment:
    Total removal:              10.23  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.39  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.642           5.89         1000       
   Water     23.4            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.642           3.24e+003    0          
     Persistence Time: 449 hr

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