ChemSpider 2D Image | 16-Bromo-1-hexadecanol | C16H33BrO

16-Bromo-1-hexadecanol

  • Molecular FormulaC16H33BrO
  • Average mass321.337 Da
  • Monoisotopic mass320.171478 Da
  • ChemSpider ID2037773

More details:

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

16-Brom-1-hexadecanol [German] [ACD/IUPAC Name]
16-Bromo-1-hexadecanol [ACD/IUPAC Name]
16-Bromo-1-hexadécanol [French] [ACD/IUPAC Name]
16-Bromohexadecan-1-ol
1-Bromohexadecane-16-ol
1-Hexadecanol, 16-bromo- [ACD/Index Name]
59101-28-9 [RN]
MFCD01076224 [MDL number]
[59101-28-9] [RN]
16-Bromo-hexadecan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B8161_SIGMA [DBID]
ZINC04202299 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 134.3±10.1 °C
Index of Refraction: 1.475
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43930.63
ACD/KOC (pH 5.5): 73261.50
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43930.63
ACD/KOC (pH 7.4): 73261.50
Polar Surface Area: 20 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 303.3±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-006 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):  0.02687
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-005  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -3.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7071
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8047
   Biowin6 (MITI Non-Linear Model):   0.6385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7438
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.00331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3806 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6982
      Log Koc:  3.844 

 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 = 3.204 (BCF = 1598)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      91.53  hours   (3.814 days)
    Half-Life from Model Lake :       1149  hours   (47.87 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.125           11           1000       
   Water     2.05            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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