ChemSpider 2D Image | Methyl 2-bromohexanoate | C7H13BrO2

Methyl 2-bromohexanoate

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID86271

More details:






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

226-643-9 [EINECS]
2-Bromohexanoate de méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-bromo-, methyl ester [ACD/Index Name]
Methyl 2-bromohexanoate [ACD/IUPAC Name]
Methyl-2-bromhexanoat [German] [ACD/IUPAC Name]
[5445-19-2]
2-Bromohexanoic acid methyl ester
4554-19-2 [RN]
5445-19-2 [RN]
70288-61-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16602_FLUKA [DBID]
NSC21976 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 195.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 80.6±10.3 °C
Index of Refraction: 1.458
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.77
ACD/KOC (pH 5.5): 450.45
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.77
ACD/KOC (pH 7.4): 450.45
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 161.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.301  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -2.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8844
   Biowin2 (Non-Linear Model)     :   0.8205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2046  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6290
   Biowin6 (MITI Non-Linear Model):   0.4031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8023
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  36.8 Pa (0.276 mm Hg)
  Log Koa (Koawin est  ): 5.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-008 
       Octanol/air (Koa) model:  3.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-006 
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  3.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6007 E-12 cm3/molecule-sec
      Half-Life =     2.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.63
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.909E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.757  days   
  Kb Half-Life at pH 7:      27.573  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.308 (BCF = 20.31)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.96  hours
    Half-Life from Model Lake :      284.4  hours   (11.85 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                3.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.69            71.3         1000       
   Water     24.2            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 432 hr




                    

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