ChemSpider 2D Image | 5-(Phenoxymethyl)-1,3-oxathiolane-2-thione | C10H10O2S2

5-(Phenoxymethyl)-1,3-oxathiolane-2-thione

  • Molecular FormulaC10H10O2S2
  • Average mass226.315 Da
  • Monoisotopic mass226.012222 Da
  • ChemSpider ID8596681

More details:

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

1,3-Oxathiolane-2-thione, 5-(phenoxymethyl)- [ACD/Index Name]
5-(Phenoxymethyl)-1,3-oxathiolan-2-thion [German] [ACD/IUPAC Name]
5-(Phenoxymethyl)-1,3-oxathiolane-2-thione [ACD/IUPAC Name]
5-(Phénoxyméthyl)-1,3-oxathiolane-2-thione [French] [ACD/IUPAC Name]
161196-21-0 [RN]
5-phenoxymethyl-1,3-oxathiolane-2-thione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 168.9±19.3 °C
Index of Refraction: 1.650
Molar Refractivity: 61.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.81
ACD/KOC (pH 5.5): 898.13
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.81
ACD/KOC (pH 7.4): 898.13
Polar Surface Area: 76 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 169.6±5.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-006  (Modified Grain method)
    Subcooled liquid VP: 4.65E-005 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):  2172
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.224E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -6.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3568
   Biowin6 (MITI Non-Linear Model):   0.1754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7006
 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):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 7.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  9.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.000755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4051 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.97
      Log Koc:  1.255 

 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 = 0.352 (BCF = 2.247)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.911E+004  hours   (2463 days)
    Half-Life from Model Lake :  6.45E+005  hours   (2.688E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           5.41         1000       
   Water     37.9            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 926 hr

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