ChemSpider 2D Image | (2E)-1-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-furyl)-2-propen-1-one | C17H12ClNO2S

(2E)-1-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-furyl)-2-propen-1-one

  • Molecular FormulaC17H12ClNO2S
  • Average mass329.801 Da
  • Monoisotopic mass329.027740 Da
  • ChemSpider ID4646681

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-furyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2-(4-Chlorophényl)-4-méthyl-1,3-thiazol-5-yl]-3-(2-furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[2-(4-Chlorphenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-3-(2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(furan-2-yl)prop-2-en-1-one
(E)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-furyl)-2-propen-1-one
860649-82-7 [RN]
MFCD04124324 [MDL number]

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

ZINC04050406 [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: 501.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1603.50
    ACD/KOC (pH 5.5): 6851.49
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1603.52
    ACD/KOC (pH 7.4): 6851.56
    Polar Surface Area: 71 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 248.8±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-009  (Modified Grain method)
    Subcooled liquid VP: 4.58E-007 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):  0.4548
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8104 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4696
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1664  (months      )
   Biowin4 (Primary Survey Model) :   3.1158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0337
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1449
 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):  6.11E-005 Pa (4.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0491 
       Octanol/air (Koa) model:  55.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.64 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3413 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.0013 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.127 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.037 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+005
      Log Koc:  5.028 

 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 = 2.297 (BCF = 198.1)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+008  hours   (4.301E+006 days)
    Half-Life from Model Lake : 1.126E+009  hours   (4.692E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000139        3.66         1000       
   Water     6.24            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

    Click to predict properties on the Chemicalize site


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