ChemSpider 2D Image | (2R,4R)-2-Methyl-4-propyl-1,3-oxathiane | C8H16OS

(2R,4R)-2-Methyl-4-propyl-1,3-oxathiane

  • Molecular FormulaC8H16OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305878

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4R)-2-Methyl-4-propyl-1,3-oxathian [German] [ACD/IUPAC Name]
(2R,4R)-2-Methyl-4-propyl-1,3-oxathiane [ACD/IUPAC Name]
(2R,4R)-2-Méthyl-4-propyl-1,3-oxathiane [French] [ACD/IUPAC Name]
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4R)- [ACD/Index Name]
rel-(2R,4R)-2-Methyl-4-propyl-1,3-oxathiane
trans-2-Methyl-4-propyl-1,3-oxathiane
(2S,4R)-2-Methyl-4-propyl-1,3-oxathiane [ACD/IUPAC Name]
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4R)-rel-
2-Methyl-4-propyl-1,3-oxathiane [ACD/IUPAC Name]
2-METHYL-4-PROPYL-1,3-OXATHIANE, TRANS-

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

5AFX6I408R [DBID]
UNII:5AFX6I408R [DBID]
UNII-5AFX6I408R [DBID]
UNII-K3U570395A [DBID]
ZINC00157427 [DBID]
ZINC00157430 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.226  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  672.1
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1563.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -3.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3239
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4008
   Biowin6 (MITI Non-Linear Model):   0.2504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3105
 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):  27.7 Pa (0.208 mm Hg)
  Log Koa (Koawin est  ): 5.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  8.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-006 
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  6.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.8235 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.16
      Log Koc:  1.925 

 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 = 1.109 (BCF = 12.86)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.68  hours   (1.903 days)
    Half-Life from Model Lake :      604.4  hours   (25.19 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.24            1.96         1000       
   Water     28.1            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.155           3.24e+003    0          
     Persistence Time: 420 hr

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