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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, version: 14.00

    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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