ChemSpider 2D Image | 2-(2,3-DIHYDRO-1-BENZOFURAN-5-YL)THIAZOLE-4-CARBONYL CHLORIDE | C12H8ClNO2S

2-(2,3-DIHYDRO-1-BENZOFURAN-5-YL)THIAZOLE-4-CARBONYL CHLORIDE

  • Molecular FormulaC12H8ClNO2S
  • Average mass265.715 Da
  • Monoisotopic mass264.996429 Da
  • ChemSpider ID2077309

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

2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-carbonylchlorid [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl chloride [ACD/IUPAC Name]
2-(2,3-DIHYDRO-1-BENZOFURAN-5-YL)THIAZOLE-4-CARBONYL CHLORIDE
306936-10-7 [RN]
4-Thiazolecarbonyl chloride, 2-(2,3-dihydro-5-benzofuranyl)- [ACD/Index Name]
Chlorure de 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyle [French] [ACD/IUPAC Name]
2-(2,3-dihydro-1-benzo[b]furan-5-yl)-1,3-thiazole-4-carbonyl chloride
2-(2,3-Dihydro-1-benzofuran-5-yl)thiazole-4-carbonyl chloride,
2-(2,3-dihydro-1-benzofuran-5-yl)thiazole-4-carbonylchloride
2-(2,3-Dihydro-1-benzofuran-5-yl)thiazole-4-carbonylchloride,
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01571246 [DBID]
ZINC02381246 [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: 429.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.6±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.88
    ACD/KOC (pH 5.5): 1238.03
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.88
    ACD/KOC (pH 7.4): 1238.03
    Polar Surface Area: 67 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 184.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  298
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4452 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.593E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2737
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0228
 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):  0.00516 Pa (3.87E-005 mm Hg)
  Log Koa (Koawin est  ): 9.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000581 
       Octanol/air (Koa) model:  0.000322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0444 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.7244 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.407500 E-17 cm3/molecule-sec
      Half-Life =     0.074 Days (at 7E11 mol/cm3)
      Half-Life =      1.785 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.9
      Log Koc:  2.322 

 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 = 0.934 (BCF = 8.583)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+005  hours   (1.617E+004 days)
    Half-Life from Model Lake : 4.232E+006  hours   (1.764E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0142          0.656        1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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