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11-methylsulfanylundecyl prop-2-enoate

ChemSpider ID: 19617975
Molecular Formula: C₁₅H₂₈O₂S
Average mass: 272.446594 Da
Monoisotopic mass: 272.181 Da
Systematic name

11-methylsulfanylundecyl prop-2-enoate
SMILES and InChIs

SMILES:

CSCCCCCCCCCCCOC(=O)C=C Copied

Std. InChI:

InChI=1S/C15H28O2S/c1-3-15(16)17-13-11-9-7-5-4-6-8-10-12-14-18-2/h3H,1,4-14H2,2H3 Copied

Std. InChIKey:

NIWAIWRGXYACJD-UHFFFAOYSA-N Copied
Cite this record
CSID:19617975, http://www.chemspider.com/Chemical-Structure.19617975.html (accessed 21:24, 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:	5.707	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.71	ACD/LogD (pH 7.4):	5.71
ACD/BCF (pH 5.5):	12810.24	ACD/BCF (pH 7.4):	12810.24
ACD/KOC (pH 5.5):	30323.38	ACD/KOC (pH 7.4):	30323.38
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	14	Polar Surface Area:	51.6 Å²
Index of Refraction:	1.473	Molar Refractivity:	81.039 cm³
Molar Volume:	288.682 cm³	Polarizability:	32.126 10^-24cm³
Surface Tension:	33.2700004577637 dyne/cm	Density:	0.944 g/cm³
Flash Point:	152.773 °C	Enthalpy of Vaporization:	59.886 kJ/mol
Boiling Point:	353.887 °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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  0.2282
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-005  atm-m3/mole
   Group Method:   6.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -3.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7920
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8079
   Biowin6 (MITI Non-Linear Model):   0.8739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9937
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 8.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.000192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4821 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.617 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9953
      Log Koc:  3.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.224E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.381  years  
  Kb Half-Life at pH 7:      23.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.709 (BCF = 511.2)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      148.6  hours   (6.19 days)
    Half-Life from Model Lake :       1759  hours   (73.29 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           6.92         1000       
   Water     5.53            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 2.13e+003 hr