ChemSpider 2D Image | [2-(4-Chlorobenzyl)-1,3-thiazol-4-yl](4-morpholinyl)methanone | C15H15ClN2O2S

[2-(4-Chlorobenzyl)-1,3-thiazol-4-yl](4-morpholinyl)methanone

  • Molecular FormulaC15H15ClN2O2S
  • Average mass322.810 Da
  • Monoisotopic mass322.054260 Da
  • ChemSpider ID1214657

More details:

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

[2-(4-Chlorbenzyl)-1,3-thiazol-4-yl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[2-(4-Chlorobenzyl)-1,3-thiazol-4-yl](4-morpholinyl)methanone [ACD/IUPAC Name]
[2-(4-Chlorobenzyl)-1,3-thiazol-4-yl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-[(4-chlorophenyl)methyl]-4-thiazolyl]-4-morpholinyl- [ACD/Index Name]
[2-(4-chlorobenzyl)-1,3-thiazol-4-yl](morpholino)methanone
4-{2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carbonyl}morpholine
478030-47-6 [RN]
MFCD02186735 [MDL number]

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

ZINC01384047 [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: 512.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.73
ACD/KOC (pH 5.5): 431.88
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.73
ACD/KOC (pH 7.4): 431.91
Polar Surface Area: 71 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 239.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.5E-007 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):  31.05
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3289
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4703
 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):  7.33E-005 Pa (5.5E-007 mm Hg)
  Log Koa (Koawin est  ): 15.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0409 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1454 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2213
      Log Koc:  3.345 

 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 = 1.521 (BCF = 33.16)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.067E+011  hours   (1.278E+010 days)
    Half-Life from Model Lake : 3.346E+012  hours   (1.394E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       5.42e-008       4.34         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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