ChemSpider 2D Image | Ethyl 9-bromononanoate | C11H21BrO2

Ethyl 9-bromononanoate

  • Molecular FormulaC11H21BrO2
  • Average mass265.187 Da
  • Monoisotopic mass264.072479 Da
  • ChemSpider ID487090

More details:

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

28598-81-4 [RN]
9-Bromononanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 9-bromononanoate [ACD/IUPAC Name]
Ethyl-9-bromnonanoat [German] [ACD/IUPAC Name]
Nonanoic acid, 9-bromo-, ethyl ester [ACD/Index Name]
[28598-81-4] [RN]
2881-62-1 [RN]
95%
9-bromo-nonanoic acid ethyl ester
9-Bromononanoic acid, ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 285.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 149.5±13.0 °C
Index of Refraction: 1.463
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1868.71
ACD/KOC (pH 5.5): 7644.80
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1868.71
ACD/KOC (pH 7.4): 7644.80
Polar Surface Area: 26 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 226.8±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00268  (Modified Grain method)
    Subcooled liquid VP: 0.00432 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):  2.098
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3516 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:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.2459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8088
   Biowin6 (MITI Non-Linear Model):   0.6558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5214
 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):  0.576 Pa (0.00432 mm Hg)
  Log Koa (Koawin est  ): 6.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-006 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000188 
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9332 E-12 cm3/molecule-sec
      Half-Life =     1.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.877 (BCF = 75.33)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.87  hours   (1.245 days)
    Half-Life from Model Lake :      462.4  hours   (19.27 days)

 Removal In Wastewater Treatment:
    Total removal:              63.97  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.79  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             25.8         1000       
   Water     19.8            360          1000       
   Soil      67.8            720          1000       
   Sediment  10.5            3.24e+003    0          
     Persistence Time: 511 hr

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