ChemSpider 2D Image | 5-{[2-(Trifluoromethyl)phenoxy]methyl}-1,3-oxazolidine-2-thione | C11H10F3NO2S

5-{[2-(Trifluoromethyl)phenoxy]methyl}-1,3-oxazolidine-2-thione

  • Molecular FormulaC11H10F3NO2S
  • Average mass277.263 Da
  • Monoisotopic mass277.038422 Da
  • ChemSpider ID2301394

More details:

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

2-Oxazolidinethione, 5-[[2-(trifluoromethyl)phenoxy]methyl]- [ACD/Index Name]
5-{[2-(Trifluormethyl)phenoxy]methyl}-1,3-oxazolidin-2-thion [German] [ACD/IUPAC Name]
5-{[2-(Trifluoromethyl)phenoxy]methyl}-1,3-oxazolidine-2-thione [ACD/IUPAC Name]
5-{[2-(Trifluorométhyl)phénoxy]méthyl}-1,3-oxazolidine-2-thione [French] [ACD/IUPAC Name]
2-Oxazolidinethione, 5-((2-(trifluoromethyl)phenoxy)methyl)-
3414-46-8 [RN]
5-(((trifluoro-o-tolyl)oxy)methyl)-2-oxazolidinethione
U 12,229

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

U 12229 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 327.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.9±30.7 °C
Index of Refraction: 1.554
Molar Refractivity: 62.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.64
ACD/KOC (pH 5.5): 561.26
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.64
ACD/KOC (pH 7.4): 561.26
Polar Surface Area: 63 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 194.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-006  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  42.35
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -5.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3066
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9687  (months      )
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5778
 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):  0.00564 Pa (4.23E-005 mm Hg)
  Log Koa (Koawin est  ): 8.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.00012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  0.00953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6263 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.36
      Log Koc:  1.993 

 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 = 1.638 (BCF = 43.5)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+004  hours   (741.3 days)
    Half-Life from Model Lake : 1.942E+005  hours   (8093 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.129           8.66         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.372           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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