ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]acrylamide | C19H12F2N2O3S

(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]acrylamide

  • Molecular FormulaC19H12F2N2O3S
  • Average mass386.372 Da
  • Monoisotopic mass386.053680 Da
  • ChemSpider ID865994

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]acrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(2,4-difluorophényl)-1,3-thiazol-2-yl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(2,4-difluorphenyl)-1,3-thiazol-2-yl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-2-thiazolyl]-, (2E)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
(2E)-3-(2H-benzo[d]1,3-dioxolan-5-yl)-N-[4-(2,4-difluorophenyl)(1,3-thiazol-2-yl)]prop-2-enamide
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
1164477-54-6 [RN]
3-Benzo[1,3]dioxol-5-yl-N-[4-(2,4-difluoro-phenyl)-thiazol-2-yl]-acrylamide
JIKRTXPPRWWOGY-QHHAFSJGSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927561 [DBID]
MLS000578876 [DBID]
SMR000197862 [DBID]
ZINC00657576 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.686
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 690.85
    ACD/KOC (pH 5.5): 3665.51
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 103.69
    ACD/KOC (pH 7.4): 550.14
    Polar Surface Area: 89 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 259.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  2.7
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5409
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1895
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1156
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  8.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3654 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1756
      Log Koc:  3.245 

 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 = 2.130 (BCF = 134.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.288E+011  hours   (1.37E+010 days)
    Half-Life from Model Lake : 3.587E+012  hours   (1.495E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       6.33e-006       0.942        1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

    Click to predict properties on the Chemicalize site


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