ChemSpider 2D Image | MFCD18430269 | C11H21BrO2

MFCD18430269

  • Molecular FormulaC11H21BrO2
  • Average mass265.187 Da
  • Monoisotopic mass264.072479 Da
  • ChemSpider ID99641

More details:

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

231-060-8 [EINECS]
2-Bromononanoate d'éthyle [French] [ACD/IUPAC Name]
7425-60-7 [RN]
Ethyl 2-bromononanoate [ACD/IUPAC Name]
Ethyl-2-bromnonanoat [German] [ACD/IUPAC Name]
MFCD18430269
Nonanoic acid, 2-bromo-, ethyl ester [ACD/Index Name]
7773-83-3 [RN]
ethyl 2-bromononan-1-oate
Nonanoic acid, 2-bromoethyl ester [ACD/Index Name]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1582 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 7425607; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. II. Separation of homologous series of halogenoethyl esters of aliphatic monocarboxylic acids on OV-101, J. Chromatogr., 252, 1982, 293-296.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 258.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 122.2±10.3 °C
Index of Refraction: 1.462
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1794.29
ACD/KOC (pH 5.5): 7425.64
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1794.29
ACD/KOC (pH 7.4): 7425.64
Polar Surface Area: 26 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 227.1±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00552  (Modified Grain method)
    Subcooled liquid VP: 0.00714 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):  2.424
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.617 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.946E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8577
   Biowin2 (Non-Linear Model)     :   0.6733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6597
   Biowin6 (MITI Non-Linear Model):   0.4269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9062
 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):  0.952 Pa (0.00714 mm Hg)
  Log Koa (Koawin est  ): 6.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  9.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8052 E-12 cm3/molecule-sec
      Half-Life =     1.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.748E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.919  days   
  Kb Half-Life at pH 7:      29.193  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.820 (BCF = 661.2)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.551  hours
    Half-Life from Model Lake :        208  hours   (8.667 days)

 Removal In Wastewater Treatment:
    Total removal:              61.69  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.85  percent
    Total to Air:                3.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.6             29.2         1000       
   Water     17.2            360          1000       
   Soil      72.5            720          1000       
   Sediment  7.68            3.24e+003    0          
     Persistence Time: 477 hr

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