ChemSpider 2D Image | 11-Bromo-N-(4-hydroxy-3-methoxybenzyl)-10-undecenamide | C19H28BrNO3

11-Bromo-N-(4-hydroxy-3-methoxybenzyl)-10-undecenamide

  • Molecular FormulaC19H28BrNO3
  • Average mass398.335 Da
  • Monoisotopic mass397.125244 Da
  • ChemSpider ID334823

More details:

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

10-Undecenamide, 11-bromo-N-[(4-hydroxy-3-methoxyphenyl)methyl]- [ACD/Index Name]
11-Brom-N-(4-hydroxy-3-methoxybenzyl)-10-undecenamid [German] [ACD/IUPAC Name]
11-Bromo-N-(4-hydroxy-3-methoxybenzyl)-10-undecenamide [ACD/IUPAC Name]
11-Bromo-N-(4-hydroxy-3-méthoxybenzyl)-10-undécénamide [French] [ACD/IUPAC Name]
102613-03-6 [RN]
11-Bromo-N-vanillyl-10-undecenamide

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

NCI60_020854 [DBID]
NSC659191 [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: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 300.0±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1157.29
ACD/KOC (pH 5.5): 5425.06
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1152.25
ACD/KOC (pH 7.4): 5401.43
Polar Surface Area: 59 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 322.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  0.2057
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6512 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.2240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3870
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5737
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  2.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3049 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.2809 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.079625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.775E+005
      Log Koc:  5.249 

 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 = 2.072 (BCF = 117.9)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.037E+010  hours   (2.099E+009 days)
    Half-Life from Model Lake : 5.495E+011  hours   (2.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00021         3.37         1000       
   Water     8.61            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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