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ChemSpider 2D Image | 2-(2,3-Dihydro-5-benzofuranyl)-4-methyl-5-thiazolecarbonyl chloride | C13H10ClNO2S

2-(2,3-Dihydro-5-benzofuranyl)-4-methyl-5-thiazolecarbonyl chloride

  • Molecular FormulaC13H10ClNO2S
  • Average mass279.742 Da
  • Monoisotopic mass279.012085 Da
  • ChemSpider ID2017798

More details:

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

2-(2,3-Dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazol-5-carbonylchlorid [German] [ACD/IUPAC Name]
2-(2,3-DIHYDRO-1-BENZOFURAN-5-YL)-4-METHYL-1,3-THIAZOLE-5-CARBONYL CHLORIDE [ACD/IUPAC Name]
2-(2,3-Dihydro-5-benzofuranyl)-4-methyl-5-thiazolecarbonyl chloride
306936-09-4 [RN]
5-Thiazolecarbonyl chloride, 2-(2,3-dihydro-5-benzofuranyl)-4-methyl- [ACD/Index Name]
Chlorure de 2-(2,3-dihydro-1-benzofuran-5-yl)-4-méthyl-1,3-thiazole-5-carbonyle [French] [ACD/IUPAC Name]
2-(2,3-dihydro-1-benzo[b]furan-5-yl)-4-methyl-1,3-thiazole-5-carbonyl chloride
2-(2,3-Dihydro-1-benzofuran-5-yl)-4-methylthiazole-5-carbonylchloride
2-(2,3-Dihydrobenzo[b]furan-5-yl)-4-methyl-1,3-thiazole-5-carbonyl chloride
2-(2,3-dihydrobenzofuran-5-yl)-4-methyl-5-thiazolecarbonyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01313843 [DBID]
ZINC02243862 [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: 440.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.1±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.99
ACD/KOC (pH 5.5): 2014.56
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.00
ACD/KOC (pH 7.4): 2014.63
Polar Surface Area: 67 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 200.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-007  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  84.53
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1398.1 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 :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3217
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0191
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2535
 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):  0.00272 Pa (2.04E-005 mm Hg)
  Log Koa (Koawin est  ): 9.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0383 
       Mackay model           :  0.0811 
       Octanol/air (Koa) model:  0.0765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7057 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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): 0.0597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347
      Log Koc:  2.540 

 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 = 1.355 (BCF = 22.65)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.613E+005  hours   (1.506E+004 days)
    Half-Life from Model Lake : 3.942E+006  hours   (1.643E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0133          0.654        1000       
   Water     17.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.198           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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