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ChemSpider 2D Image | 8-Methylene-1,4-dioxaspiro[4.5]decane | C9H14O2

8-Methylene-1,4-dioxaspiro[4.5]decane

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID9128960

More details:

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

1,4-Dioxaspiro[4.5]decane, 8-methylene- [ACD/Index Name]
51656-90-7 [RN]
8-Methylen-1,4-dioxaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-Methylene-1,4-dioxaspiro[4.5]decane [ACD/IUPAC Name]
8-Méthylène-1,4-dioxaspiro[4.5]décane [French] [ACD/IUPAC Name]
[51656-90-7] [RN]
51656-90-7?
51656-90-7??
8-methyl ene-1,4-dioxaspiro[4.5]decane
8-METHYLENE-1,4-DIOXA-SPIRO[4.5]DECANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 221.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 86.3±22.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 42.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.57
    ACD/KOC (pH 5.5): 259.62
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.57
    ACD/KOC (pH 7.4): 259.62
    Polar Surface Area: 18 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 32.6±5.0 dyne/cm
    Molar Volume: 148.1±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.494  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  184.1
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2295.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.445E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -2.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2045
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4547
   Biowin6 (MITI Non-Linear Model):   0.4341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8798
 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):  60.5 Pa (0.454 mm Hg)
  Log Koa (Koawin est  ): 5.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E-008 
       Octanol/air (Koa) model:  1.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.96E-006 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7094 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.815 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.88E-006 (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 = 1.641 (BCF = 43.76)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.64  hours
    Half-Life from Model Lake :      285.6  hours   (11.9 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.84  percent
    Total to Air:                2.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            3.13         1000       
   Water     17.1            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.426           8.1e+003     0          
     Persistence Time: 944 hr

    Click to predict properties on the Chemicalize site


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