ChemSpider 2D Image | 8-(Benzyloxy)-1,4-dioxaspiro[4.5]decane | C15H20O3

8-(Benzyloxy)-1,4-dioxaspiro[4.5]decane

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID9314597

More details:

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

1,4-Dioxaspiro[4.5]decane, 8-(phenylmethoxy)- [ACD/Index Name]
8-(Benzyloxy)-1,4-dioxaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-(Benzyloxy)-1,4-dioxaspiro[4.5]decane [ACD/IUPAC Name]
8-(Benzyloxy)-1,4-dioxaspiro[4.5]décane [French] [ACD/IUPAC Name]
92829-83-9 [RN]
1,4-dioxaspiro<4,5>decan-8-ol benzyl ether
8-(phenylmethoxy)-1,4-dioxaspiro[4.5]decane
8-benzyloxy-1,4-dioxa-spiro[4.5]decane
8-Benzyloxy-1,4-dioxaspiro[4.5]decane
8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 358.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 120.9±25.2 °C
    Index of Refraction: 1.545
    Molar Refractivity: 69.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.84
    ACD/KOC (pH 5.5): 821.67
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.84
    ACD/KOC (pH 7.4): 821.67
    Polar Surface Area: 28 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 42.2±5.0 dyne/cm
    Molar Volume: 219.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000313 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):  24.87
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.909E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -5.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4686
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2168
 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):  0.0417 Pa (0.000313 mm Hg)
  Log Koa (Koawin est  ): 9.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-005 
       Octanol/air (Koa) model:  0.000495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00259 
       Mackay model           :  0.00572 
       Octanol/air (Koa) model:  0.0381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2840 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.96
      Log Koc:  1.544 

 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 = 1.994 (BCF = 98.54)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+004  hours   (1004 days)
    Half-Life from Model Lake : 2.629E+005  hours   (1.096E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.124           5.32         1000       
   Water     15.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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