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Search term: 17696-11-6 (Found by approved synonym)
ChemSpider 2D Image | 8-Bromocaprylic acid | C8H15BrO2

8-Bromocaprylic acid

  • Molecular FormulaC8H15BrO2
  • Average mass223.107 Da
  • Monoisotopic mass222.025528 Da
  • ChemSpider ID477171

More details:

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

1756103 [Beilstein]
17696-11-6 [RN]
605-788-5 [EINECS]
8-Bromocaprylic acid [ACD/IUPAC Name]
8-Bromoctansäure [German] [ACD/IUPAC Name]
8-Bromooctanoic acid [ACD/IUPAC Name]
Acide 8-bromooctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 8-bromo- [ACD/Index Name]
QV7E [WLN]
[17696-11-6] [RN]
More...

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

17865_FLUKA [DBID]
257583_ALDRICH [DBID]
MFCD00004430 [DBID] [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 316.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 136.8±23.2 °C
Index of Refraction: 1.487
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 19.51
ACD/KOC (pH 5.5): 172.47
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 37 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 168.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)
    MP  (exp database):  38.5 deg C
    Subcooled liquid VP: 0.00219 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):  107.5
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-007  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6678
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9468  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6722
   Biowin6 (MITI Non-Linear Model):   0.4182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5639
 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):  0.292 Pa (0.00219 mm Hg)
  Log Koa (Koawin est  ): 8.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  4.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000371 
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.00332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8839 E-12 cm3/molecule-sec
      Half-Life =     1.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.26
      Log Koc:  1.674 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.965E+004  hours   (818.9 days)
    Half-Life from Model Lake : 2.145E+005  hours   (8939 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.557           32.6         1000       
   Water     18.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.638           3.24e+003    0          
     Persistence Time: 673 hr

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