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Search term: MF = 'C_{21}H_{16}BrN_{3}O_{2}S'
ChemSpider 2D Image | (2E)-N-[5-(4-Bromobenzyl)-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)acrylamide | C21H16BrN3O2S

(2E)-N-[5-(4-Bromobenzyl)-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)acrylamide

  • Molecular FormulaC21H16BrN3O2S
  • Average mass454.340 Da
  • Monoisotopic mass453.014648 Da
  • ChemSpider ID998195

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[5-(4-Brombenzyl)-1,3-thiazol-2-yl]-2-cyan-3-(4-methoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[5-(4-Bromobenzyl)-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[5-(4-Bromobenzyl)-1,3-thiazol-2-yl]-2-cyano-3-(4-méthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[5-[(4-bromophenyl)methyl]-2-thiazolyl]-2-cyano-3-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-[5-(4-bromobenzyl)-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
(2E)-N-{5-[(4-bromophenyl)methyl](1,3-thiazol-2-yl)}-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
469870-85-7 [RN]
N-[5-(4-Bromo-benzyl)-thiazol-2-yl]-2-cyano-3-(4-methoxy-phenyl)-acrylamide

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

ZINC00939461 [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: 1.690
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 539.28
ACD/KOC (pH 5.5): 1977.58
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 35.38
ACD/KOC (pH 7.4): 129.72
Polar Surface Area: 103 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 303.4±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-011 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):  0.002774
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60154 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.965E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -16.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1246
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7896  (months      )
   Biowin4 (Primary Survey Model) :   3.1875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0544
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6875
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 23.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  2.9E+010 
   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 =  34.0419 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  7.65E+004
      Log Koc:  4.884 

 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 = 4.203 (BCF = 1.595e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+015  hours   (1.072E+014 days)
    Half-Life from Model Lake : 2.807E+016  hours   (1.17E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       9.58e-008       7.33         1000       
   Water     1.74            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.3            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

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