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Butyl 2-cyclohexyl-2-sulfanylpentanoate

ChemSpider ID: 14991991
Molecular Formula: C₁₅H₂₈O₂S
Average mass: 272.446594 Da
Monoisotopic mass: 272.181 Da
Systematic name

Butyl 2-cyclohexyl-2-sulfanylpentanoate
SMILES and InChIs

SMILES:

SC(CCC)(C(=O)OCCCC)C1CCCCC1 Copied

Std. InChI:

InChI=1S/C15H28O2S/c1-3-5-12-17-14(16)15(18,11-4-2)13-9-7-6-8-10-13/h13,18H,3-12H2,1-2H3 Copied

Std. InChIKey:

WIOCVESZPWVVCH-UHFFFAOYSA-N Copied
Cite this record
CSID:14991991, http://www.chemspider.com/Chemical-Structure.14991991.html (accessed 04:58, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	6.065	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.07	ACD/LogD (pH 7.4):	6.05
ACD/BCF (pH 5.5):	23943.42	ACD/BCF (pH 7.4):	22962.45
ACD/KOC (pH 5.5):	47439.47	ACD/KOC (pH 7.4):	45495.86
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	65.1 Å²
Index of Refraction:	1.488	Molar Refractivity:	78.701 cm³
Molar Volume:	272.764 cm³	Polarizability:	31.2 10^-24cm³
Surface Tension:	37.3009986877441 dyne/cm	Density:	0.999 g/cm³
Flash Point:	219.104 °C	Enthalpy of Vaporization:	60.537 kJ/mol
Boiling Point:	359.737 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000282 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1578
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61006 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 :   8.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -2.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7165
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8235  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6719
   Biowin6 (MITI Non-Linear Model):   0.6781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2338
 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):  0.0376 Pa (0.000282 mm Hg)
  Log Koa (Koawin est  ): 8.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-005 
       Octanol/air (Koa) model:  5.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00287 
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.00473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4717 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8174
      Log Koc:  3.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.803E-004  L/mol-sec
  Kb Half-Life at pH 8:     121.785  years  
  Kb Half-Life at pH 7:    1217.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.853 (BCF = 7129)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.44  hours
    Half-Life from Model Lake :        285  hours   (11.88 days)

 Removal In Wastewater Treatment:
    Total removal:              91.75  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.88  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           5.09         1000       
   Water     8.04            360          1000       
   Soil      40.3            720          1000       
   Sediment  51.4            3.24e+003    0          
     Persistence Time: 861 hr