ChemSpider 2D Image | 12-Bromolauric acid | C12H23BrO2

12-Bromolauric acid

  • Molecular FormulaC12H23BrO2
  • Average mass279.214 Da
  • Monoisotopic mass278.088135 Da
  • ChemSpider ID152887

More details:

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

12-Bromdodecansäure [German] [ACD/IUPAC Name]
12-Bromododecanoic acid [ACD/IUPAC Name]
12-Bromolauric acid
277-401-4 [EINECS]
73367-80-3 [RN]
Acide 12-bromododécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-bromo- [ACD/Index Name]
12-Br 12:0

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

MFCD00002738 [DBID]
16985_FLUKA [DBID]
AIDS051194 [DBID]
AIDS-051194 [DBID]
CHEBI:30806 [DBID]
LMFA01090007 [DBID]
NSC660375 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 367.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±6.0 kJ/mol
    Flash Point: 176.2±20.4 °C
    Index of Refraction: 1.483
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 356.89
    ACD/KOC (pH 5.5): 1387.97
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 5.72
    ACD/KOC (pH 7.4): 22.26
    Polar Surface Area: 37 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 234.4±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) =  5.34
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  111.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000132 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):  1.103
           log Kow used: 5.34 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.5113 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.07E-006  atm-m3/mole
       Group Method:   1.77E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.229E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.34  (KowWin est)
      Log Kaw used:  -4.359  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.699
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6411
       Biowin2 (Non-Linear Model)     :   0.0085
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9757  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8658  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7029
       Biowin6 (MITI Non-Linear Model):   0.4422
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.6678
     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):  0.0176 Pa (0.000132 mm Hg)
      Log Koa (Koawin est  ): 9.699
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00017 
           Octanol/air (Koa) model:  0.00123 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00612 
           Mackay model           :  0.0135 
           Octanol/air (Koa) model:  0.0894 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  13.5361 E-12 cm3/molecule-sec
          Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.482 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  546.9
          Log Koc:  2.738 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.750 (BCF = 5.623)
           log Kow used: 5.34 (estimated)
     Volatilization from Water:
        Henry LC:  1.77E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       5529  hours   (230.4 days)
        Half-Life from Model Lake : 6.046E+004  hours   (2519 days)
     Removal In Wastewater Treatment:
        Total removal:              85.90  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.17  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.712           19           1000       
       Water     13.1            360          1000       
       Soil      55.8            720          1000       
       Sediment  30.4            3.24e+003    0          
         Persistence Time: 756 hr

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