ChemSpider 2D Image | (2Z)-2-Bromo-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylacrylamide | C20H17BrN2OS

(2Z)-2-Bromo-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylacrylamide

  • Molecular FormulaC20H17BrN2OS
  • Average mass413.331 Da
  • Monoisotopic mass412.024475 Da
  • ChemSpider ID1007346

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Bromo-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylacrylamide
2-propenamide, 2-bromo-N-[5-methyl-4-(4-methylphenyl)-2-thiazolyl]-3-phenyl-, (2Z)-
(2Z)-2-bromo-N-[5-methyl-4-(4-methylphenyl)(1,3-thiazol-2-yl)]-3-phenylprop-2-enamide
(Z)-2-bromo-N-(5-methyl-4-(p-tolyl)thiazol-2-yl)-3-phenylacrylamide
(Z)-2-bromo-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

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

ZINC00955912 [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: 1.696
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5823.63
ACD/KOC (pH 5.5): 16856.67
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 881.05
ACD/KOC (pH 7.4): 2550.24
Polar Surface Area: 70 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 284.9±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  0.01608
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       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]:  5.175E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9522
   Biowin2 (Non-Linear Model)     :   0.1599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1328  (months      )
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1311
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8305
 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):  5.16E-008 Pa (3.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.1 
       Octanol/air (Koa) model:  3.83E+006 
   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 =  15.5655 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.246 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 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    :  2.686E+005
      Log Koc:  5.429 

 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 = 3.986 (BCF = 9679)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.167E+011  hours   (2.57E+010 days)
    Half-Life from Model Lake : 6.728E+012  hours   (2.803E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       1.87e-005       14           1000       
   Water     2.19            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  48.8            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement