ChemSpider 2D Image | 4-({4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}sulfonyl)morpholine | C14H15ClN2O4S2

4-({4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}sulfonyl)morpholine

  • Molecular FormulaC14H15ClN2O4S2
  • Average mass374.863 Da
  • Monoisotopic mass374.016174 Da
  • ChemSpider ID1228287

More details:






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

4-({4-[(2-Chlor-1,3-thiazol-5-yl)methoxy]phenyl}sulfonyl)morpholin [German] [ACD/IUPAC Name]
4-({4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}sulfonyl)morpholine [ACD/IUPAC Name]
4-({4-[(2-Chloro-1,3-thiazol-5-yl)méthoxy]phényl}sulfonyl)morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[4-[(2-chloro-5-thiazolyl)methoxy]phenyl]sulfonyl]- [ACD/Index Name]
(2-chloro-1,3-thiazol-5-yl)methyl 4-(morpholinosulfonyl)phenyl ether
339105-31-6 [RN]
4-{4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenesulfonyl}morpholine
MFCD01443909 [MDL number]

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

Bionet1_003027 [DBID]
ZINC01402041 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 570.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.58
    ACD/KOC (pH 5.5): 281.82
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.58
    ACD/KOC (pH 7.4): 281.82
    Polar Surface Area: 105 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 255.2±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) =  2.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.8E-010  (Modified Grain method)
        Subcooled liquid VP: 5.02E-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):  71.25
           log Kow used: 2.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  38.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.51E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.015E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.09  (KowWin est)
      Log Kaw used:  -11.843  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.933
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1712
       Biowin2 (Non-Linear Model)     :   0.0040
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0974  (months      )
       Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1359
       Biowin6 (MITI Non-Linear Model):   0.0028
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6100
     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):  6.69E-006 Pa (5.02E-008 mm Hg)
      Log Koa (Koawin est  ): 13.933
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.448 
           Octanol/air (Koa) model:  21 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.942 
           Mackay model           :  0.973 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  86.1296 E-12 cm3/molecule-sec
          Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.490 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    :  2786
          Log Koc:  3.445 
    
     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 = 0.912 (BCF = 8.17)
           log Kow used: 2.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.23E+010  hours   (1.346E+009 days)
        Half-Life from Model Lake : 3.523E+011  hours   (1.468E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.24  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       6.08e-006       2.98         1000       
       Water     21.3            1.44e+003    1000       
       Soil      78.6            2.88e+003    1000       
       Sediment  0.0941          1.3e+004     0          
         Persistence Time: 1.98e+003 hr
    
    
    
    
                        

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