ChemSpider 2D Image | Thiomorpholinone | C4H7NOS

Thiomorpholinone

  • Molecular FormulaC4H7NOS
  • Average mass117.170 Da
  • Monoisotopic mass117.024834 Da
  • ChemSpider ID79756

More details:

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

20196-21-8 [RN]
243-581-8 [EINECS]
3-Thiomorpholinon [German] [ACD/IUPAC Name]
3-Thiomorpholinone [ACD/Index Name] [ACD/IUPAC Name]
3-Thiomorpholinone [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00152870 [MDL number]
Thiomorpholin-3-one
Thiomorpholinone
[20196-21-8] [RN]
1,4-Tetrahydrothiazine-3-one
More...

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

SK56OUS8CH [DBID]
BRN 0107799 [DBID]
CCRIS 4693 [DBID]
NSC 27540 [DBID]
NSC27540 [DBID]
UNII:SK56OUS8CH [DBID]
UNII-SK56OUS8CH [DBID]
ZINC04137257 [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: 349.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.0±25.9 °C
    Index of Refraction: 1.523
    Molar Refractivity: 30.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.38
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.03
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.03
    Polar Surface Area: 54 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 98.5±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00115  (Modified Grain method)
    Subcooled liquid VP: 0.00442 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):  1.184e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9019
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5494
   Biowin6 (MITI Non-Linear Model):   0.6767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0918
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.589 Pa (0.00442 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-006 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000184 
       Mackay model           :  0.000407 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3349 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.1
      Log Koc:  1.493 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.463E+006  hours   (2.276E+005 days)
    Half-Life from Model Lake :  5.96E+007  hours   (2.483E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00271         9.75         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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