ChemSpider 2D Image | 11-Bromoundecyl methacrylate | C15H27BrO2

11-Bromoundecyl methacrylate

  • Molecular FormulaC15H27BrO2
  • Average mass319.278 Da
  • Monoisotopic mass318.119446 Da
  • ChemSpider ID168100

More details:






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

11-Bromoundecyl methacrylate [ACD/IUPAC Name]
11-Bromundecylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 11-bromoundecyl ester [ACD/Index Name]
Méthacrylate de 11-bromoundécyle [French] [ACD/IUPAC Name]
11-BROMOUNDECYL 2-METHYLPROP-2-ENOATE
11-bromoundecylmethacrylate
11-Brumc
2-Propenoicacid,2-methyl-,11-bromoundecylester
33795-49-2 [RN]
38507-92-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 360.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.7±20.4 °C
Index of Refraction: 1.472
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23754.00
ACD/KOC (pH 5.5): 47177.78
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23754.00
ACD/KOC (pH 7.4): 47177.78
Polar Surface Area: 26 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 287.7±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  0.02509
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-004  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -1.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.1314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7591
   Biowin6 (MITI Non-Linear Model):   0.4998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4263
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1186 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8516
      Log Koc:  3.930 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.215E-003  L/mol-sec
  Kb Half-Life at pH 8:      18.080  years  
  Kb Half-Life at pH 7:     180.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.828 (BCF = 672.7)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.014  hours
    Half-Life from Model Lake :      237.3  hours   (9.886 days)

 Removal In Wastewater Treatment:
    Total removal:              93.48  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.66  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           6.01         1000       
   Water     2.57            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 2.72e+003 hr




                    

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