ChemSpider 2D Image | Dimethyl 2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-dicarboxylate | C11H16O8

Dimethyl 2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-dicarboxylate

  • Molecular FormulaC11H16O8
  • Average mass276.240 Da
  • Monoisotopic mass276.084503 Da
  • ChemSpider ID210451

More details:

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

2,4,8,10-Tétraoxaspiro[5.5]undécane-3,9-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-dicarboxylic acid, dimethyl ester [ACD/Index Name]
Dimethyl 2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3,9-dicarboxylat [German] [ACD/IUPAC Name]
3058-09-1 [RN]

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

NSC47618 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 179.7±28.8 °C
Index of Refraction: 1.490
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.72
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.72
Polar Surface Area: 90 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 206.0±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000353  (Modified Grain method)
    Subcooled liquid VP: 0.000577 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):  4.249e+005
       log Kow used: -1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -10.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6090
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7559
   Biowin6 (MITI Non-Linear Model):   0.5348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7437
 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):  0.0769 Pa (0.000577 mm Hg)
  Log Koa (Koawin est  ): 8.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-005 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8687 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00226 (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 :  2.533E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.670  days   
  Kb Half-Life at pH 7:     316.703  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+009  hours   (6.007E+007 days)
    Half-Life from Model Lake : 1.573E+010  hours   (6.553E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.48e-006       7.81         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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