ChemSpider 2D Image | Dimethyl (1R)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate | C13H16O6

Dimethyl (1R)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate

  • Molecular FormulaC13H16O6
  • Average mass268.263 Da
  • Monoisotopic mass268.094696 Da
  • ChemSpider ID17475793

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(1R)-2,6-Dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-1,5-dicarboxylic acid, 2,6-dioxo-, dimethyl ester, (1R)- [ACD/Index Name]
Dimethyl (1R)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(1R)-2,6-dioxobicyclo[3.3.1]nonan-1,5-dicarboxylat [German] [ACD/IUPAC Name]
(1R)-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
1214632-91-3 [RN]
dimethyl (5R)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
DIMETHYL (5R)-4,8-DIOXOBICYCLO[3.3.1]NONANE-1,5-DICARBOXYLATE
MolPort-002-552-238
STOCK1S-67761

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 394.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 175.6±27.9 °C
    Index of Refraction: 1.532
    Molar Refractivity: 61.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 45.77
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 45.77
    Polar Surface Area: 87 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 198.4±3.0 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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  3.658e+004
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0988e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6140
   Biowin2 (Non-Linear Model)     :   0.9528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0717
   Biowin6 (MITI Non-Linear Model):   0.9664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0317
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 10.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.0241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7768 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (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 :  2.754E-006  L/mol-sec
  Kb Half-Life at pH 8:    7973.738  years  
  Kb Half-Life at pH 7: 7.974E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.412E+009  hours   (3.505E+008 days)
    Half-Life from Model Lake : 9.177E+010  hours   (3.824E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.6e-006        5.73         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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