ChemSpider 2D Image | 1-(3-((2-chlorothiazol-5-yl)methoxy)phenyl)ethanone | C12H10ClNO2S

1-(3-((2-chlorothiazol-5-yl)methoxy)phenyl)ethanone

  • Molecular FormulaC12H10ClNO2S
  • Average mass267.731 Da
  • Monoisotopic mass267.012085 Da
  • ChemSpider ID2045063

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

1-(3-((2-chlorothiazol-5-yl)methoxy)phenyl)ethan-1-one
1-(3-((2-chlorothiazol-5-yl)methoxy)phenyl)ethanone
1-{3-[(2-Chlor-1,3-thiazol-5-yl)methoxy]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{3-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}-1-ethanone
1-{3-[(2-Chloro-1,3-thiazol-5-yl)methoxy]phenyl}ethanone [ACD/IUPAC Name]
1-{3-[(2-Chloro-1,3-thiazol-5-yl)méthoxy]phényl}éthanone [French] [ACD/IUPAC Name]
339104-67-5 [RN]
Ethanone, 1-[3-[(2-chloro-5-thiazolyl)methoxy]phenyl]- [ACD/Index Name]
MFCD01568812 [MDL number]
[339104-67-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02574856 [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: 421.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.4±29.6 °C
    Index of Refraction: 1.603
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.00
    ACD/KOC (pH 5.5): 530.86
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.00
    ACD/KOC (pH 7.4): 530.86
    Polar Surface Area: 67 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 200.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-006  (Modified Grain method)
    Subcooled liquid VP: 4.4E-005 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):  41.82
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5764
   Biowin2 (Non-Linear Model)     :   0.2663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3441
 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):  0.00587 Pa (4.4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  0.313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8791 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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 = 0.852 (BCF = 7.116)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.879E+007  hours   (1.616E+006 days)
    Half-Life from Model Lake : 4.231E+008  hours   (1.763E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000192        16.2         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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