ChemSpider 2D Image | Methyl (6R,7R)-7-(2-methoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.4]nonane-6-carboxylate | C13H20O6

Methyl (6R,7R)-7-(2-methoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.4]nonane-6-carboxylate

  • Molecular FormulaC13H20O6
  • Average mass272.294 Da
  • Monoisotopic mass272.125977 Da
  • ChemSpider ID5143471

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-7-(2-Méthoxy-2-oxoéthyl)-6-méthyl-1,4-dioxaspiro[4.4]nonane-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,4-Dioxaspiro[4.4]nonane-7-acetic acid, 6-(methoxycarbonyl)-6-methyl-, methyl ester, (6R,7R)- [ACD/Index Name]
Methyl (6R,7R)-7-(2-methoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.4]nonane-6-carboxylate [ACD/IUPAC Name]
Methyl-(6R,7R)-7-(2-methoxy-2-oxoethyl)-6-methyl-1,4-dioxaspiro[4.4]nonan-6-carboxylat [German] [ACD/IUPAC Name]

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

NCI60_005919 [DBID]
NSC620041 [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: 329.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 141.8±23.8 °C
Index of Refraction: 1.490
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 102.51
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.52
ACD/KOC (pH 7.4): 102.51
Polar Surface Area: 71 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 226.1±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000814  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  335.8
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4546.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.685E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0963
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8697
   Biowin6 (MITI Non-Linear Model):   0.8092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6565
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 9.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7168 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (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 :  7.310E-002  L/mol-sec
  Kb Half-Life at pH 8:     109.746  days   
  Kb Half-Life at pH 7:       3.005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.853 (BCF = 7.131)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.168E+006  hours   (1.32E+005 days)
    Half-Life from Model Lake : 3.456E+007  hours   (1.44E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.0029          16.3         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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