ChemSpider 2D Image | (6Z)-6-Bromo-6-pentadecen-5-ol | C15H29BrO

(6Z)-6-Bromo-6-pentadecen-5-ol

  • Molecular FormulaC15H29BrO
  • Average mass305.294 Da
  • Monoisotopic mass304.140167 Da
  • ChemSpider ID9316378

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-Brom-6-pentadecen-5-ol [German] [ACD/IUPAC Name]
(6Z)-6-Bromo-6-pentadecen-5-ol [ACD/IUPAC Name]
(6Z)-6-Bromo-6-pentadécén-5-ol [French] [ACD/IUPAC Name]
6-Pentadecen-5-ol, 6-bromo-, (6Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.2±6.0 kJ/mol
Flash Point: 167.4±23.2 °C
Index of Refraction: 1.487
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 77264.66
ACD/KOC (pH 5.5): 109748.14
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 77264.66
ACD/KOC (pH 7.4): 109748.14
Polar Surface Area: 20 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 280.6±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  0.1403
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44164 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.326E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9316
   Biowin2 (Non-Linear Model)     :   0.2760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3101  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5123
   Biowin6 (MITI Non-Linear Model):   0.1712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5539
 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):  0.00084 Pa (6.3E-006 mm Hg)
  Log Koa (Koawin est  ): 9.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.00054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.0414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7581 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.035125 E-17 cm3/molecule-sec
      Half-Life =     1.107 Days (at 7E11 mol/cm3)
      Half-Life =     26.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2980
      Log Koc:  3.474 

 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 = 2.688 (BCF = 487.4)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.87  hours   (1.786 days)
    Half-Life from Model Lake :      614.2  hours   (25.59 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.365           4.72         1000       
   Water     8.27            208          1000       
   Soil      35.6            416          1000       
   Sediment  55.8            1.87e+003    0          
     Persistence Time: 574 hr

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