ChemSpider 2D Image | 2-[(4-Chloro-1-naphthyl)oxy]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone | C22H16ClNO2S

2-[(4-Chloro-1-naphthyl)oxy]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone

  • Molecular FormulaC22H16ClNO2S
  • Average mass393.886 Da
  • Monoisotopic mass393.059021 Da
  • ChemSpider ID3067095

More details:

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

2-[(4-Chlor-1-naphthyl)oxy]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanon [German] [ACD/IUPAC Name]
2-[(4-Chloro-1-naphthyl)oxy]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone [ACD/IUPAC Name]
2-[(4-Chloro-1-naphtyl)oxy]-1-(4-méthyl-2-phényl-1,3-thiazol-5-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(4-chloro-1-naphthalenyl)oxy]-1-(4-methyl-2-phenyl-5-thiazolyl)- [ACD/Index Name]
2-[(4-chloro-1-naphthyl)oxy]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1-ethanone
2-[(4-chloronaphthalen-1-yl)oxy]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethan-1-one
478047-43-7 [RN]
MFCD02187303 [MDL number]

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

Bionet1_004385 [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: 610.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.8±34.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.61
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16109.01
    ACD/KOC (pH 5.5): 35727.55
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16109.54
    ACD/KOC (pH 7.4): 35728.73
    Polar Surface Area: 67 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 299.7±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-009 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):  0.0229
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.3945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9887  (months      )
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0407
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9574
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 16.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  5.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4317 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.183E+005
      Log Koc:  5.715 

 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 = 3.116 (BCF = 1306)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.87E+008  hours   (3.696E+007 days)
    Half-Life from Model Lake : 9.677E+009  hours   (4.032E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00161         6.51         1000       
   Water     2.29            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement