ChemSpider 2D Image | Methyl 4-(1,1-dioxidothiomorpholino)benzoate | C12H15NO4S

Methyl 4-(1,1-dioxidothiomorpholino)benzoate

  • Molecular FormulaC12H15NO4S
  • Average mass269.317 Da
  • Monoisotopic mass269.072174 Da
  • ChemSpider ID2044635

More details:

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

4-(1,1-Dioxydo-4-thiomorpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
451485-76-0 [RN]
Benzoic acid, 4-(1,1-dioxido-4-thiomorpholinyl)-, methyl ester [ACD/Index Name]
Methyl 4-(1,1-dioxido-4-thiomorpholinyl)benzoate [ACD/IUPAC Name]
Methyl 4-(1,1-dioxidothiomorpholin-4-yl)benzoate
Methyl 4-(1,1-dioxidothiomorpholino)benzoate
Methyl-4-(1,1-dioxido-4-thiomorpholinyl)benzoat [German] [ACD/IUPAC Name]
[45185-76-0] [RN]
45185-76-0 [RN]
methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
More...

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

CCRIS 4693 [DBID]
ZINC00169236 [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: 511.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 67.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.14
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 37.48
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.11
    ACD/KOC (pH 7.4): 37.48
    Polar Surface Area: 72 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 206.2±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  3522
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -8.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.7390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.1001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0083
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5920 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.49
      Log Koc:  1.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.082E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.127  years  
  Kb Half-Life at pH 7:      71.268  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+007  hours   (1.461E+006 days)
    Half-Life from Model Lake : 3.825E+008  hours   (1.594E+007 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       0.00038         2.96         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement