ChemSpider 2D Image | Methyl 4-(2-bromoethyl)-5,5-dimethylhexanoate | C11H21BrO2

Methyl 4-(2-bromoethyl)-5,5-dimethylhexanoate

  • Molecular FormulaC11H21BrO2
  • Average mass265.187 Da
  • Monoisotopic mass264.072479 Da
  • ChemSpider ID8259738

More details:

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

4-(2-Bromoéthyl)-5,5-diméthylhexanoate de méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 4-(2-bromoethyl)-5,5-dimethyl-, methyl ester [ACD/Index Name]
Methyl 4-(2-bromoethyl)-5,5-dimethylhexanoate [ACD/IUPAC Name]
Methyl-4-(2-bromethyl)-5,5-dimethylhexanoat [German] [ACD/IUPAC Name]
142722-40-5 [RN]
METHYL 6-BROMO-4-TERT-BUTYLHEXANOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 144.9±13.0 °C
Index of Refraction: 1.462
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.34
ACD/KOC (pH 5.5): 2070.69
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.34
ACD/KOC (pH 7.4): 2070.69
Polar Surface Area: 26 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 227.2±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0141  (Modified Grain method)
    Subcooled liquid VP: 0.0169 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):  3.016
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-004  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5654
   Biowin2 (Non-Linear Model)     :   0.0550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5799
   Biowin6 (MITI Non-Linear Model):   0.2414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6526
 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):  2.25 Pa (0.0169 mm Hg)
  Log Koa (Koawin est  ): 6.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-006 
       Octanol/air (Koa) model:  8.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  7.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9488 E-12 cm3/molecule-sec
      Half-Life =     1.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530.4
      Log Koc:  2.725 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.735 (BCF = 543)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.32  hours
    Half-Life from Model Lake :      358.2  hours   (14.93 days)

 Removal In Wastewater Treatment:
    Total removal:              54.68  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.01  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             36.9         1000       
   Water     13.3            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  9.08            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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