ChemSpider 2D Image | Methyl (4a'R,5'R,8a'R)-8a'-methyl-6'-oxooctahydro-2'H-spiro[1,3-dioxolane-2,1'-naphthalene]-5'-carboxylate | C15H22O5

Methyl (4a'R,5'R,8a'R)-8a'-methyl-6'-oxooctahydro-2'H-spiro[1,3-dioxolane-2,1'-naphthalene]-5'-carboxylate

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID9646408

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4a'R,5'R,8a'R)-8a'-Méthyl-6'-oxooctahydro-2'H-spiro[1,3-dioxolane-2,1'-naphthalene]-5'-carboxylate de méthyle [French] [ACD/IUPAC Name]
287401-07-4 [RN]
Methyl (4a'R,5'R,8a'R)-8a'-methyl-6'-oxooctahydro-2'H-spiro[1,3-dioxolane-2,1'-naphthalene]-5'-carboxylate [ACD/IUPAC Name]
Methyl-(4a'R,5'R,8a'R)-8a'-methyl-6'-oxooctahydro-2'H-spiro[1,3-dioxolane-2,1'-naphthalene]-5'-carboxylat [German] [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,1'(2'H)-naphthalene]-5'-carboxylic acid, 3',4',6',7',8',8'a-hexahydro-8'a-methyl-6'-oxo-, methyl ester (9CI) (4'aR, 5'R, 8'aR)
Spiro[1,3-dioxolane-2,1'(2'H)-naphthalene]-5'-carboxylic acid, octahydro-8'a-methyl-6'-oxo-, methyl ester, (4a'R,5'R,8a'R)- [ACD/Index Name]
(4'AR, 5'R, 8'AR)-3',4',6',7',8',8'α-HEXAHYDRO-8'α-METHYL-6'-OXO-SPIRO[1,3-DIOXOLANE-2,1'(2'H)-NAPHTHALENE]-5'-CARBOXYLIC ACID METHYL ESTER
Spiro[1,3-dioxolane-2,1'(2'H)-naphthalene]-5'-carboxylicacid,3',4',6',7',8',8'a-hexahydro-8'a-methyl-6'-oxo-,methylester(9CI)(4'aR,5'R,8'aR)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 201.8±15.9 °C
Index of Refraction: 1.516
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.89
ACD/KOC (pH 5.5): 228.82
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.89
ACD/KOC (pH 7.4): 228.80
Polar Surface Area: 62 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 234.3±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-006  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  398.3
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3101.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -8.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2684
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6356
   Biowin6 (MITI Non-Linear Model):   0.4192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4873
 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):  0.00995 Pa (7.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.00649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5452 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (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 :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.735 (BCF = 5.428)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+007  hours   (6.118E+005 days)
    Half-Life from Model Lake : 1.602E+008  hours   (6.674E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000684        7.65         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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