ChemSpider 2D Image | 2,5-Dimethyl-3-thiomorpholinone | C6H11NOS

2,5-Dimethyl-3-thiomorpholinone

  • Molecular FormulaC6H11NOS
  • Average mass145.223 Da
  • Monoisotopic mass145.056137 Da
  • ChemSpider ID86228

More details:

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

2,5-Dimethyl-3-thiomorpholinon [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-thiomorpholinone [ACD/IUPAC Name]
2,5-Diméthyl-3-thiomorpholinone [French] [ACD/IUPAC Name]
2,5-Dimethylthiomorpholin-3-one
3-Thiomorpholinone, 2,5-dimethyl- [ACD/Index Name]
4-27-00-02568 [Beilstein]
69226-11-5 [RN]
7144-49-2 [RN]
MFCD01680350

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

BRN 0110807 [DBID]
NSC17635 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.7±25.9 °C
Index of Refraction: 1.482
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.72
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.72
Polar Surface Area: 54 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 138.4±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.00143 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):  1.774e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.495e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -8.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8886
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8240  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8436  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.3177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0680
 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):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 8.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  0.000169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9909 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.27
      Log Koc:  1.920 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.459E+006  hours   (1.441E+005 days)
    Half-Life from Model Lake : 3.773E+007  hours   (1.572E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00463         6.76         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

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