ChemSpider 2D Image | Diethyl (3R,4R)-2-oxo-1-oxaspiro[4.5]decane-3,4-dicarboxylate | C15H22O6

Diethyl (3R,4R)-2-oxo-1-oxaspiro[4.5]decane-3,4-dicarboxylate

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID5677695

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-2-Oxo-1-oxaspiro[4.5]décane-3,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1-Oxaspiro[4.5]decane-3,4-dicarboxylic acid, 2-oxo-, diethyl ester, (3R,4R)- [ACD/Index Name]
Diethyl (3R,4R)-2-oxo-1-oxaspiro[4.5]decane-3,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-(3R,4R)-2-oxo-1-oxaspiro[4.5]decan-3,4-dicarboxylat [German] [ACD/IUPAC Name]

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

ZINC04764801 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 198.2±28.8 °C
Index of Refraction: 1.496
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.99
ACD/KOC (pH 5.5): 596.74
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.98
ACD/KOC (pH 7.4): 596.59
Polar Surface Area: 79 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 249.6±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-005  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  335.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1466
   Biowin6 (MITI Non-Linear Model):   0.9699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3891
 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):  0.00345 Pa (2.59E-005 mm Hg)
  Log Koa (Koawin est  ): 8.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0304 
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1177 E-12 cm3/molecule-sec
      Half-Life =     0.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2246
      Log Koc:  3.351 

 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 = 0.719 (BCF = 5.233)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.437E+005  hours   (2.265E+004 days)
    Half-Life from Model Lake : 5.931E+006  hours   (2.471E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0192          23.1         1000       
   Water     26.2            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement