ChemSpider 2D Image | 6-Bromo-1,4-dioxaspiro[4.5]decane | C8H13BrO2

6-Bromo-1,4-dioxaspiro[4.5]decane

  • Molecular FormulaC8H13BrO2
  • Average mass221.092 Da
  • Monoisotopic mass220.009888 Da
  • ChemSpider ID3618429

More details:

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

1,4-Dioxaspiro[4.5]decane, 6-bromo- [ACD/Index Name]
1728-15-0 [RN]
6-Brom-1,4-dioxaspiro[4.5]decan [German] [ACD/IUPAC Name]
6-Bromo-1,4-dioxaspiro[4.5]decane [ACD/IUPAC Name]
6-Bromo-1,4-dioxaspiro[4.5]décane [French] [ACD/IUPAC Name]
6-bromo-1,4-dioxaspiro[4.5]decane|6-BROMO-1,3-DIOXASPIRO(4.5)DECANE
MFCD00086705 [MDL number]
(R,S)-6-bromo-1,4-dioxaspiro<4.5>decane
[1728-15-0] [RN]
6-BROMO-1,3-DIOXASPIRO(4.5)DECANE

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 269.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 119.1±21.4 °C
    Index of Refraction: 1.526
    Molar Refractivity: 46.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.81
    ACD/KOC (pH 5.5): 326.40
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.81
    ACD/KOC (pH 7.4): 326.40
    Polar Surface Area: 18 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 150.6±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0394  (Modified Grain method)
    Subcooled liquid VP: 0.0622 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):  113.5
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1834.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -3.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2825
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3525
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3342
 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):  8.29 Pa (0.0622 mm Hg)
  Log Koa (Koawin est  ): 6.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-007 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-005 
       Mackay model           :  2.89E-005 
       Octanol/air (Koa) model:  8.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1844 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.533 (BCF = 34.08)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      187.9  hours   (7.831 days)
    Half-Life from Model Lake :       2175  hours   (90.62 days)

 Removal In Wastewater Treatment:
    Total removal:               5.17  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.80  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.84            23           1000       
   Water     19.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.362           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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