ChemSpider 2D Image | Ethyl 10-bromodecanoate | C12H23BrO2

Ethyl 10-bromodecanoate

  • Molecular FormulaC12H23BrO2
  • Average mass279.214 Da
  • Monoisotopic mass278.088135 Da
  • ChemSpider ID487214

More details:

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

10-Bromodécanoate d'éthyle [French] [ACD/IUPAC Name]
Decanoic acid, 10-bromo-, ethyl ester [ACD/Index Name]
Ethyl 10-bromodecanoate [ACD/IUPAC Name]
Ethyl-10-bromdecanoat [German] [ACD/IUPAC Name]
[55099-31-5] [RN]
10-bromo-decanoic acid ethyl ester
10-BROMODECANOIC ACID ETHYL ESTER
10-Bromodecanoic acid, ethyl ester
55099-31-5 [RN]
ethyl-10-bromodecanoate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 160.3±10.7 °C
Index of Refraction: 1.464
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3319.61
ACD/KOC (pH 5.5): 11534.24
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3319.61
ACD/KOC (pH 7.4): 11534.24
Polar Surface Area: 26 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 243.3±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000965  (Modified Grain method)
    Subcooled liquid VP: 0.00194 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):  0.6647
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-004  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.334E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -1.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7426
   Biowin2 (Non-Linear Model)     :   0.2108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8165
   Biowin6 (MITI Non-Linear Model):   0.6614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5473
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 7.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  3.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3462 E-12 cm3/molecule-sec
      Half-Life =     0.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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 = 2.255 (BCF = 179.9)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.22  hours
    Half-Life from Model Lake :      382.5  hours   (15.94 days)

 Removal In Wastewater Treatment:
    Total removal:              81.80  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.76  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            22.6         1000       
   Water     15.6            360          1000       
   Soil      58.8            720          1000       
   Sediment  24              3.24e+003    0          
     Persistence Time: 590 hr

Click to predict properties on the Chemicalize site


Advertisement