ChemSpider 2D Image | 2-(6-Bromohexyloxy)tetrahydropyran | C11H21BrO2

2-(6-Bromohexyloxy)tetrahydropyran

  • Molecular FormulaC11H21BrO2
  • Average mass265.187 Da
  • Monoisotopic mass264.072479 Da
  • ChemSpider ID93769

More details:

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

1-Bromo-6-tetrahydropyranyloxyhexane
2-((6-BROMOHEXYL)OXY)TETRAHYDRO-2H-PYRAN
2-(6-BROMOHEXYLOXY)TETRAHYDRO-2H-PYRAN
2-(6-Bromohexyloxy)tetrahydropyran
2-[(6-Bromhexyl)oxy]tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
2-[(6-Bromohexyl)oxy]tetrahydro-2H-pyran [ACD/IUPAC Name]
2-[(6-Bromohexyl)oxy]tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
258-891-9 [EINECS]
2H-Pyran, 2-((6-bromohexyl)oxy)tetrahydro-
2H-Pyran, 2-[(6-bromohexyl)oxy]tetrahydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

528692_ALDRICH [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: 317.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 127.5±22.0 °C
Index of Refraction: 1.481
Molar Refractivity: 62.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.54
ACD/KOC (pH 5.5): 1029.64
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.54
ACD/KOC (pH 7.4): 1029.64
Polar Surface Area: 18 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 35.4±5.0 dyne/cm
Molar Volume: 218.3±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00264  (Modified Grain method)
    Subcooled liquid VP: 0.0052 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):  9.239
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-006  atm-m3/mole
   Group Method:   1.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.971E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1196
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  0.693 Pa (0.0052 mm Hg)
  Log Koa (Koawin est  ): 7.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-006 
       Octanol/air (Koa) model:  1.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000156 
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.00119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2932 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.35
      Log Koc:  1.781 

 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 = 2.296 (BCF = 197.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      307.3  hours   (12.8 days)
    Half-Life from Model Lake :       3488  hours   (145.3 days)

 Removal In Wastewater Treatment:
    Total removal:              25.42  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.01  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.279           6.88         1000       
   Water     17.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.12            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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