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Search term: 116754-58-6 (Found by approved synonym)
ChemSpider 2D Image | 13-Bromo-1-tridecanol | C13H27BrO

13-Bromo-1-tridecanol

  • Molecular FormulaC13H27BrO
  • Average mass279.257 Da
  • Monoisotopic mass278.124512 Da
  • ChemSpider ID1308362

More details:

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

116754-58-6 [RN]
13-Brom-1-tridecanol [German] [ACD/IUPAC Name]
13-Bromo-1-tridecanol [ACD/IUPAC Name]
13-Bromo-1-tridécanol [French] [ACD/IUPAC Name]
13-bromotridecan-1-ol
1-Tridecanol, 13-bromo- [ACD/Index Name]
[116754-58-6] [RN]
13-bromanyltridecan-1-ol
13-Bromo-tridecan-1-ol
13-BROMOTRIDECAN-1-OL|13-BROMOTRIDECAN-1-OL
More...

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

ZINC01902008 [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: 338.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±6.0 kJ/mol
    Flash Point: 128.8±10.1 °C
    Index of Refraction: 1.476
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5566.77
    ACD/KOC (pH 5.5): 16699.17
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5566.77
    ACD/KOC (pH 7.4): 16699.17
    Polar Surface Area: 20 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 253.8±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-006  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  0.8567
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-006  atm-m3/mole
   Group Method:   4.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -3.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7816
   Biowin6 (MITI Non-Linear Model):   0.6213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6658
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1415 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 2.615 (BCF = 412.5)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      237.5  hours   (9.894 days)
    Half-Life from Model Lake :       2731  hours   (113.8 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  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       0.666           13.4         1000       
   Water     11.2            360          1000       
   Soil      45.6            720          1000       
   Sediment  42.6            3.24e+003    0          
     Persistence Time: 784 hr

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