ChemSpider 2D Image | Dimethyl 3,3'-(8-oxo-1,4-dioxaspiro[4.5]decane-7,9-diyl)dipropanoate | C16H24O7

Dimethyl 3,3'-(8-oxo-1,4-dioxaspiro[4.5]decane-7,9-diyl)dipropanoate

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID524856

More details:

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

1,4-Dioxaspiro[4.5]decane-7,9-dipropanoic acid, 8-oxo-, dimethyl ester [ACD/Index Name]
3,3'-(8-Oxo-1,4-dioxaspiro[4.5]décane-7,9-diyl)dipropanoate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3,3'-(8-oxo-1,4-dioxaspiro[4.5]decane-7,9-diyl)dipropanoate [ACD/IUPAC Name]
Dimethyl-3,3'-(8-oxo-1,4-dioxaspiro[4.5]decan-7,9-diyl)dipropanoat [German] [ACD/IUPAC Name]
1,4-Dioxaspiro[4,5]decane-7,9-dipropionic acid, 8-oxo-, dimethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 189.8±28.8 °C
Index of Refraction: 1.495
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.47
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.47
Polar Surface Area: 88 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 271.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    Subcooled liquid VP: 1.97E-005 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):  456.4
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3586.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0678
   Biowin2 (Non-Linear Model)     :   0.0738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9133
   Biowin6 (MITI Non-Linear Model):   0.8023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5172
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 12.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9790 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0617 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.458  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.438 (BCF = 2.743)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.901E+009  hours   (1.625E+008 days)
    Half-Life from Model Lake : 4.255E+010  hours   (1.773E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.28e-006       5.24         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement