ChemSpider 2D Image | (2-chlorothiazol-5-yl)methyl acetate | C6H6ClNO2S

(2-chlorothiazol-5-yl)methyl acetate

  • Molecular FormulaC6H6ClNO2S
  • Average mass191.635 Da
  • Monoisotopic mass190.980774 Da
  • ChemSpider ID2044957

More details:

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

(2-Chlor-1,3-thiazol-5-yl)methyl-acetat [German] [ACD/IUPAC Name]
(2-Chloro-1,3-thiazol-5-yl)methyl acetate [ACD/IUPAC Name]
(2-chlorothiazol-5-yl)methyl acetate
339018-65-4 [RN]
5-Thiazolemethanol, 2-chloro-, acetate (ester) [ACD/Index Name]
Acétate de (2-chloro-1,3-thiazol-5-yl)méthyle [French] [ACD/IUPAC Name]
(2-CHLORO-1,3-THIAZOL-5-YL)METHYLACETATE
[339018-65-4] [RN]
5-Thiazolemethanol,2-chloro-, 5-acetate
chlorothiazolylmethylacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00170020 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 279.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 122.8±25.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 43.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.11
    ACD/KOC (pH 5.5): 141.75
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.11
    ACD/KOC (pH 7.4): 141.75
    Polar Surface Area: 67 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 136.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00589  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  1621
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1131.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -6.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6481
   Biowin2 (Non-Linear Model)     :   0.9131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4449
   Biowin6 (MITI Non-Linear Model):   0.3177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4233
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 8.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  4.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.00345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5523 E-12 cm3/molecule-sec
      Half-Life =     4.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.4
      Log Koc:  2.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.629 (BCF = 4.252)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+005  hours   (4527 days)
    Half-Life from Model Lake : 1.185E+006  hours   (4.939E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0774          101          1000       
   Water     28.5            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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