ChemSpider 2D Image | 6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione | C8H10O4

6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione

  • Molecular FormulaC8H10O4
  • Average mass170.163 Da
  • Monoisotopic mass170.057907 Da
  • ChemSpider ID72019

More details:






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

1,1-Cyclopropanedicarboxylic acid cyclic isopropylidene ester
227-044-5 [EINECS]
5,7-Dioxaspiro[2.5]octane-4,8-dione, 6,6-dimethyl- [ACD/Index Name]
5617-70-9 [RN]
6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione
6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dion [German] [ACD/IUPAC Name]
6,6-DIMETHYL-5,7-DIOXASPIRO[2.5]OCTANE-4,8-DIONE [ACD/IUPAC Name]
6,6-Diméthyl-5,7-dioxaspiro[2.5]octane-4,8-dione [French] [ACD/IUPAC Name]
[5617-70-9]
1,1-Cyclopropanedicarboxylic acid cycl-isopropylidene ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042796 [DBID]
29923_FLUKA [DBID]
341266_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00388471 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 396.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 215.9±24.4 °C
Index of Refraction: 1.502
Molar Refractivity: 38.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.31
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.31
Polar Surface Area: 53 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 131.2±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00015  (Modified Grain method)
    Subcooled liquid VP: 0.000494 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):  1.13
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4993.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0689
   Biowin6 (MITI Non-Linear Model):   0.9784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1122
 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):  0.0659 Pa (0.000494 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3911 E-12 cm3/molecule-sec
      Half-Life =    27.350 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00264 (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 = 3.569 (BCF = 3710)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4021  hours   (167.5 days)
    Half-Life from Model Lake : 4.398E+004  hours   (1832 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.54            656          1000       
   Water     5.87            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  40.5            8.1e+003     0          
     Persistence Time: 2.43e+003 hr




                    

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