ChemSpider 2D Image | (1a'S,4a'R,8a'S)-4a'-Methylhexahydrospiro[1,3-dioxolane-2,8'-naphtho[1,8a-b]oxiren]-2'(1a'H)-one | C13H18O4

(1a'S,4a'R,8a'S)-4a'-Methylhexahydrospiro[1,3-dioxolane-2,8'-naphtho[1,8a-b]oxiren]-2'(1a'H)-one

  • Molecular FormulaC13H18O4
  • Average mass238.280 Da
  • Monoisotopic mass238.120514 Da
  • ChemSpider ID17623745

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1a'S,4a'R,8a'S)-4a'-Methylhexahydrospiro[1,3-dioxolane-2,8'-naphtho[1,8a-b]oxiren]-2'(1a'H)-one [ACD/IUPAC Name]
Spiro[1,3-dioxolane-2,8'-[8H]naphth[1,8a-b]oxiren]-2'(1a'H)-one, hexahydro-4'a-methyl-, (1a'S,4a'R,8a'S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 369.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 165.0±27.9 °C
Index of Refraction: 1.553
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.51
ACD/KOC (pH 5.5): 118.00
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.51
ACD/KOC (pH 7.4): 118.00
Polar Surface Area: 48 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 185.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (Modified Grain method)
    Subcooled liquid VP: 0.00122 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):  121
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9529
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9877  (months      )
   Biowin4 (Primary Survey Model) :   2.9922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.2500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2105
 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):  0.163 Pa (0.00122 mm Hg)
  Log Koa (Koawin est  ): 10.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000666 
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.53 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9475 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00107 (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 Ka (acid-catalyzed) at 25 deg C :  5.876E-005  L/mol-sec
  Ka Half-Life at pH 7:    3737.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.424 (BCF = 26.53)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.689E+006  hours   (1.537E+005 days)
    Half-Life from Model Lake : 4.024E+007  hours   (1.677E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0013          11.7         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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