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6-[(3-Ethyl-3-pentanyl)sulfanyl]-1,4-dioxaspiro[4.5]decane

ChemSpider ID: 10224961
Molecular Formula: C₁₅H₂₈O₂S
Monoisotopic mass: 272.181 Da
Systematic name

6-[(3-Ethyl-3-pentanyl)sulfanyl]-1,4-dioxaspiro[4.5]decane
SMILES and InChIs

SMILES:

CCC(CC)(CC)SC2CCCCC12OCCO1 Copied

Std. InChI:

InChI=1S/C15H28O2S/c1-4-14(5-2,6-3)18-13-9-7-8-10-15(13)16-11-12-17-15/h13H,4-12H2,1-3H3 Copied

Std. InChIKey:

FJKWUCURSSBYSM-UHFFFAOYSA-N Copied

ChemSpider Searches

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

ACD/LogP:	4.555	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.56	ACD/LogD (pH 7.4):	4.56
ACD/BCF (pH 5.5):	1704.93	ACD/BCF (pH 7.4):	1704.93
ACD/KOC (pH 5.5):	7159.01	ACD/KOC (pH 7.4):	7159.01
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	43.76 Å²
Index of Refraction:	1.504	Molar Refractivity:	78.905 cm³
Molar Volume:	266.292 cm³	Polarizability:	31.28 10^-24cm³
Surface Tension:	36.7099990844727 dyne/cm	Density:	1.023 g/cm³
Flash Point:	175.425 °C	Enthalpy of Vaporization:	58.877 kJ/mol
Boiling Point:	366.454 °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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000418 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):  0.3712
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.972E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4447
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.1283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.1072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1883
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 9.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  0.000766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.0577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0216 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  526.6
      Log Koc:  2.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.518 (BCF = 3297)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      409.4  hours   (17.06 days)
    Half-Life from Model Lake :       4605  hours   (191.9 days)

 Removal In Wastewater Treatment:
    Total removal:              88.03  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.27  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       0.0472          2.92         1000       
   Water     5.55            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 2.86e+003 hr