ChemSpider 2D Image | N-[4-(5-Chloro-2-thienyl)-1,3-thiazol-2-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide | C12H9ClN2O3S2

N-[4-(5-Chloro-2-thienyl)-1,3-thiazol-2-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

  • Molecular FormulaC12H9ClN2O3S2
  • Average mass328.794 Da
  • Monoisotopic mass327.974304 Da
  • ChemSpider ID2575538

More details:

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

1,4-Dioxin-2-carboxamide, N-[4-(5-chloro-2-thienyl)-2-thiazolyl]-5,6-dihydro- [ACD/Index Name]
N-[4-(5-Chlor-2-thienyl)-1,3-thiazol-2-yl]-5,6-dihydro-1,4-dioxin-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(5-Chloro-2-thienyl)-1,3-thiazol-2-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide [ACD/IUPAC Name]
N-[4-(5-Chloro-2-thiényl)-1,3-thiazol-2-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide [French] [ACD/IUPAC Name]
864937-71-3 [RN]
N-(4-(5-chlorothiophen-2-yl)thiazol-2-yl)-5,6-dihydro-1,4-dioxine-2-carboxamide
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

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

IFLab1_005477 [DBID]
ZINC04303197 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.35
    ACD/KOC (pH 5.5): 400.36
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.35
    ACD/KOC (pH 7.4): 387.19
    Polar Surface Area: 117 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 72.7±3.0 dyne/cm
    Molar Volume: 207.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  257.1
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0760
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1944  (months      )
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0600
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2484
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 14.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1866 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.33
      Log Koc:  1.675 

 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 = 0.661 (BCF = 4.58)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.501E+011  hours   (2.292E+010 days)
    Half-Life from Model Lake : 6.001E+012  hours   (2.5E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.58e-006       2.25         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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