ChemSpider 2D Image | (S)-chlormezanone | C11H12ClNO3S

(S)-chlormezanone

  • Molecular FormulaC11H12ClNO3S
  • Average mass273.736 Da
  • Monoisotopic mass273.022644 Da
  • ChemSpider ID5036072
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S) 1,1-Dioxyde de 2-(4-chlorophényl)-3-méthyl-1,3-thiazinan-4-one [French] [ACD/IUPAC Name]
(2S)-2-(4-Chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide [ACD/IUPAC Name]
(2S)-2-(4-Chlorphenyl)-3-methyl-1,3-thiazinan-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
(S)-chlormezanone
4H-1,3-Thiazin-4-one, 2-(4-chlorophenyl)tetrahydro-3-methyl-, 1,1-dioxide, (2S)- [ACD/Index Name]
chlormezanonum [INN_la]
(2R)-2-(4-chlorophenyl)-1,1-diketo-3-methyl-1,3-thiazinan-4-one
(2R)-2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
(2S)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide
(2S)-2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide
More...

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

Lopac-C-192 [DBID]
NCGC00015191-01 [DBID]
NCGC00016325-01 [DBID]
NCGC00024597-01 [DBID]
Tocris-0456 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.72
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.72
Polar Surface Area: 63 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 196.7±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-007  (Modified Grain method)
    MP  (exp database):  116.2 deg C
    Subcooled liquid VP: 2.55E-006 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):  2.882e+004
       log Kow used: -0.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27965 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.987E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -8.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6450
   Biowin2 (Non-Linear Model)     :   0.4495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0936
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8023
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 8.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  5.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.00466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5233 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600
      Log Koc:  2.778 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+007  hours   (7.156E+005 days)
    Half-Life from Model Lake : 1.874E+008  hours   (7.807E+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       0.000862        2.37         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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