(2E)-3-(1,3-Benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acrylamide

Molecular FormulaC₂₁H₁₈N₂O₃S
Average mass378.444 Da
Monoisotopic mass378.103821 Da
ChemSpider ID1634144

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acrylamid [German] [ACD/IUPAC Name]

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acrylamide [ACD/IUPAC Name]

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(5-éthyl-4-phényl-1,3-thiazol-2-yl)acrylamide [French] [ACD/IUPAC Name]

2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-2-thiazolyl)-, (2E)- [ACD/Index Name]

(2E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-2-propenamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-2-thiazolyl)- [ACD/Index Name]

2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-2-thiazolyl)- (9CI)

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.689
Molar Refractivity:	108.1±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.79
ACD/LogD (pH 5.5):	4.30
ACD/BCF (pH 5.5):	1066.45
ACD/KOC (pH 5.5):	5024.20
ACD/LogD (pH 7.4):	3.55
ACD/BCF (pH 7.4):	190.63
ACD/KOC (pH 7.4):	898.11
Polar Surface Area:	89 Å²
Polarizability:	42.9±0.5 10^-24cm³
Surface Tension:	61.1±3.0 dyne/cm
Molar Volume:	283.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-013  (Modified Grain method)
    Subcooled liquid VP: 2.47E-010 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):  0.8622
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3377 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 :   3.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.106E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2656
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.4240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2477
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1943
 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):  3.29E-008 Pa (2.47E-010 mm Hg)
  Log Koa (Koawin est  ): 17.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.1 
       Octanol/air (Koa) model:  3.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.9775 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2096
      Log Koc:  3.321 

 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 = 2.621 (BCF = 417.8)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.021E+011  hours   (1.259E+010 days)
    Half-Life from Model Lake : 3.296E+012  hours   (1.373E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000103        0.937        1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 3e+003 hr

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(2E)-3-(1,3-Benzodioxol-5-yl)-N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)acrylamide

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