ChemSpider 2D Image | 2,6-Dimethyl-4-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}morpholine | C16H20N2O3S2

2,6-Dimethyl-4-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}morpholine

  • Molecular FormulaC16H20N2O3S2
  • Average mass352.472 Da
  • Monoisotopic mass352.091522 Da
  • ChemSpider ID578119

More details:

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

2,6-Dimethyl-4-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}morpholin [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}morpholine [ACD/IUPAC Name]
2,6-Diméthyl-4-{[3-(2-méthyl-1,3-thiazol-4-yl)phényl]sulfonyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 2,6-dimethyl-4-[[3-(2-methyl-4-thiazolyl)phenyl]sulfonyl]- [ACD/Index Name]
2,6-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
2,6-Dimethyl-4-[3-(2-methyl-thiazol-4-yl)-benzenesulfonyl]-morpholine
2,6-dimethyl-4-{[3-(2-methyl(1,3-thiazol-4-yl))phenyl]sulfonyl}morpholine
847182-37-0 [RN]
AC1LDBU1
AGN-PC-0JULV0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000040243 [DBID]
SMR000045400 [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: 528.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.5±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.26
    ACD/KOC (pH 5.5): 646.32
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.30
    ACD/KOC (pH 7.4): 646.80
    Polar Surface Area: 96 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 280.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-010  (Modified Grain method)
    Subcooled liquid VP: 5.08E-008 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):  23.98
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2871
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1873
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5904
 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):  6.77E-006 Pa (5.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  2.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6559 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9643
      Log Koc:  3.984 

 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 = 1.461 (BCF = 28.94)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.427E+008  hours   (3.095E+007 days)
    Half-Life from Model Lake : 8.102E+009  hours   (3.376E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000288        4.7          1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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