ChemSpider 2D Image | (2E,4E)-6-(5-Bromo-2-naphthyl)-N-(3-methyl-2-butanyl)-2,4-hexadienamide | C21H24BrNO

(2E,4E)-6-(5-Bromo-2-naphthyl)-N-(3-methyl-2-butanyl)-2,4-hexadienamide

  • Molecular FormulaC21H24BrNO
  • Average mass386.325 Da
  • Monoisotopic mass385.104126 Da
  • ChemSpider ID4943269

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-6-(5-Brom-2-naphthyl)-N-(3-methyl-2-butanyl)-2,4-hexadienamid [German] [ACD/IUPAC Name]
(2E,4E)-6-(5-Bromo-2-naphthyl)-N-(3-methyl-2-butanyl)-2,4-hexadienamide [ACD/IUPAC Name]
(2E,4E)-6-(5-Bromo-2-naphtyl)-N-(3-méthyl-2-butanyl)-2,4-hexadiénamide [French] [ACD/IUPAC Name]
2,4-Hexadienamide, 6-(5-bromo-2-naphthalenyl)-N-(1,2-dimethylpropyl)-, (2E,4E)- [ACD/Index Name]
(2E,4E)-6-(5-bromonaphthalen-2-yl)-N-(3-methylbutan-2-yl)hexa-2,4-dienamide
2,4-Hexadienamide, 6-(5-bromo-2-naphthalenyl)-N-(1,2-dimethylpropyl)-, (E,E)-
99083-11-1 [RN]
N-(1,2-Dimethyl)propyl-6-(5-bromonaphth-2-yl)hexa-2,4-dienamide

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

Btg 502 [DBID]
Btg-502 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5363.27
ACD/KOC (pH 5.5): 16259.91
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5363.27
ACD/KOC (pH 7.4): 16259.91
Polar Surface Area: 29 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 315.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.01202
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093723 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.162E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7181
   Biowin2 (Non-Linear Model)     :   0.2918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2255
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2907
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  64.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7692 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.115E+005
      Log Koc:  5.786 

 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 = 4.251 (BCF = 1.781e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.603E+006  hours   (1.918E+005 days)
    Half-Life from Model Lake : 5.022E+007  hours   (2.092E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0126          1.92         1000       
   Water     1.9             1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  60.3            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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