ChemSpider 2D Image | 1,4-Dioxaspiro[4.5]decane | C8H14O2

1,4-Dioxaspiro[4.5]decane

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID8739

More details:



Featured data source



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

1,4-Dioxaspiro[4.5]decan [German] [ACD/IUPAC Name]
1,4-Dioxaspiro[4.5]decane [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxaspiro[4.5]décane [French] [ACD/IUPAC Name]
cyclohexanone ethylene ketal
Spiro[cyclohexane-1,2'-[1,3]dioxolane]
(Ethylenedioxy)cyclohexane
1,4-Dioxaspiro(4.5)decane
177-10-6 [RN]
2,2-Pentamethyl ene-1,3-dioxolane
2,2-PENTAMETHYLENE-1,3-DIOXOLANE
More...

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

244295_ALDRICH [DBID]
AI3-22536 [DBID]
BRN 0104573 [DBID]
NSC 87562 [DBID]
NSC87562 [DBID]
ZINC00407081 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 184.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 38.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.16
ACD/KOC (pH 5.5): 182.90
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.16
ACD/KOC (pH 7.4): 182.90
Polar Surface Area: 18 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 33.5±5.0 dyne/cm
Molar Volume: 136.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  73 @ 16 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  465.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6890.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1988
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.5649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8527
 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):  123 Pa (0.923 mm Hg)
  Log Koa (Koawin est  ): 5.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-008 
       Octanol/air (Koa) model:  6.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.8E-007 
       Mackay model           :  1.95E-006 
       Octanol/air (Koa) model:  5.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2509 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-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 = 1.325 (BCF = 21.12)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.46  hours
    Half-Life from Model Lake :      301.3  hours   (12.56 days)

 Removal In Wastewater Treatment:
    Total removal:               5.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:                2.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.728           12.1         1000       
   Water     20.3            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 868 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form