ChemSpider 2D Image | 5,5'-dimethyl-2-thiooxazolidone | C5H9NOS

5,5'-dimethyl-2-thiooxazolidone

  • Molecular FormulaC5H9NOS
  • Average mass131.196 Da
  • Monoisotopic mass131.040482 Da
  • ChemSpider ID2298955

More details:

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

2-Oxazolidinethione, 5,5-dimethyl- [ACD/Index Name]
5,5-Dimethyl-1,3-oxazolidin-2-thion [German] [ACD/IUPAC Name]
5,5-Dimethyl-1,3-oxazolidine-2-thione [ACD/IUPAC Name]
5,5-Diméthyl-1,3-oxazolidine-2-thione [French] [ACD/IUPAC Name]
5,5'-dimethyl-2-thiooxazolidone
3980-52-7 [RN]
5,5-dimethyloxazolidine-2-thione
MFCD19216894
XN26Z74DZE

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

AI3-52412 [DBID]
NCIOpen2_000919 [DBID]
NSC 79164 [DBID]
NSC79164 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 139.9±23.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 38.4±22.6 °C
Index of Refraction: 1.547
Molar Refractivity: 35.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 55.23
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 55.23
Polar Surface Area: 53 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 112.4±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00726  (Modified Grain method)
    Subcooled liquid VP: 0.0152 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):  7253
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1158.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -4.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.6063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3665
   Biowin6 (MITI Non-Linear Model):   0.4580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2227
 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):  2.03 Pa (0.0152 mm Hg)
  Log Koa (Koawin est  ): 5.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  6.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4091 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121
      Log Koc:  0.050 

 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 = 0.290 (BCF = 1.951)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      348.6  hours   (14.53 days)
    Half-Life from Model Lake :       3899  hours   (162.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.258           3.08         1000       
   Water     45.6            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 616 hr

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