ChemSpider 2D Image | 5-Isopropyl-2-methyl-1,3-oxathiane | C8H16OS

5-Isopropyl-2-methyl-1,3-oxathiane

  • Molecular FormulaC8H16OS
  • Average mass160.277 Da
  • Monoisotopic mass160.092178 Da
  • ChemSpider ID485008

More details:

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

1,3-Oxathiane, 2-methyl-5-(1-methylethyl)- [ACD/Index Name]
1,3-Oxathiane, 5-isopropyl-2-methyl-
5-Isopropyl-2-methyl-1,3-oxathian [German] [ACD/IUPAC Name]
5-Isopropyl-2-methyl-1,3-oxathiane [ACD/IUPAC Name]
5-Isopropyl-2-méthyl-1,3-oxathiane [French] [ACD/IUPAC Name]
1,3-Oxathiane, 2-methyl-5-(1-methylethyl)- (9CI)
1,3-OXATHIANE,2-METHYL-5-(ISOPROPYL)-
64931-59-5 [RN]
MFCD18805971

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 86.5±25.4 °C
Index of Refraction: 1.466
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.56
ACD/KOC (pH 5.5): 466.42
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.56
ACD/KOC (pH 7.4): 466.42
Polar Surface Area: 35 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.411  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  776.6
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2620.4 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]:  1.116E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -3.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.446
      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)    :   0.2517
   Biowin6 (MITI Non-Linear Model):   0.1155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0131
 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):  50.1 Pa (0.376 mm Hg)
  Log Koa (Koawin est  ): 5.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-008 
       Octanol/air (Koa) model:  6.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-006 
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  5.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1344 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.02
      Log Koc:  1.857 

 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 = 1.053 (BCF = 11.29)
       log Kow used: 2.28 (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:               3.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.258           2.08         1000       
   Water     28.7            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 416 hr

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