ChemSpider 2D Image | (R)-4-Phenyloxazolidine-2-thione | C9H9NOS

(R)-4-Phenyloxazolidine-2-thione

  • Molecular FormulaC9H9NOS
  • Average mass179.239 Da
  • Monoisotopic mass179.040482 Da
  • ChemSpider ID9020372

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-Phenyl-1,3-oxazolidin-2-thion [German] [ACD/IUPAC Name]
(4R)-4-Phenyl-1,3-oxazolidine-2-thione [ACD/IUPAC Name]
(4R)-4-Phényl-1,3-oxazolidine-2-thione [French] [ACD/IUPAC Name]
(R)-(-)-4-Phenyl-1,3-oxazolidine-2-thione
(R)-(-)-4-Phenyloxazolidine-2-thione
(R)-4-Phenyloxazolidine-2-thione
171877-37-5 [RN]
2-Oxazolidinethione, 4-phenyl-, (4R)- [ACD/Index Name]
MFCD06658220 [MDL number]
(4R)-4-Phenyl-1,3-oxazolidine-2-thione|(4R)-4-Phenyl-2-thioxo-1,3-oxazolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00762_FLUKA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 272.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.3±28.2 °C
    Index of Refraction: 1.647
    Molar Refractivity: 51.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.28
    ACD/KOC (pH 5.5): 184.48
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.28
    ACD/KOC (pH 7.4): 184.48
    Polar Surface Area: 53 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 140.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000187 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):  987.4
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.927E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -5.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1865
   Biowin6 (MITI Non-Linear Model):   0.2441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 7.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  7.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.000608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5250 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.81
      Log Koc:  1.251 

 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 = 0.878 (BCF = 7.55)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8848  hours   (368.7 days)
    Half-Life from Model Lake : 9.664E+004  hours   (4027 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.223           2.28         1000       
   Water     30.1            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 444 hr

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