ChemSpider 2D Image | Isoalantolactone | C15H20O2

Isoalantolactone

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID66028

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-Isoalantolactone
(3aR,4aS,8aR,9aR)-8a-Methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,4aS,8aR,9aR)-8a-Methyl-3,5-dimethylendecahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,4aS,8aR,9aR)-8a-Méthyl-3,5-diméthylènedécahydronaphto[2,3-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidenedecahydronaphtho[2,3-b]furan-2(3H)-one
(3AR,4AS,8AR,9AR)-8A-METHYL-3,5-DIMETHYLIDENE-DODECAHYDRONAPHTHO[2,3-B]FURAN-2-ONE
470-17-7 [RN]
iso-Alantolactone
Isoalantolactone
Naphtho[2,3-b]furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BYH07P620U [DBID]
AI3-31148 [DBID]
AIDS082321 [DBID]
AIDS-082321 [DBID]
BRN 0013402 [DBID]
C09484 [DBID]
NSC 241036 [DBID]
NSC 601353 [DBID]
NSC241036 [DBID]
NSC601353 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 152.7±25.3 °C
Index of Refraction: 1.527
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.95
ACD/KOC (pH 5.5): 2485.69
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 388.95
ACD/KOC (pH 7.4): 2485.69
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 36.3±5.0 dyne/cm
Molar Volume: 215.5±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) =  3.35
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000227 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):  35.49
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -2.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5935
   Biowin6 (MITI Non-Linear Model):   0.3993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1817
 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):  0.0303 Pa (0.000227 mm Hg)
  Log Koa (Koawin est  ): 5.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-005 
       Octanol/air (Koa) model:  8.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00357 
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  6.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1772 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3749
      Log Koc:  3.574 

 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 = 1.933 (BCF = 85.78)
       log Kow used: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000186 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.353  hours
    Half-Life from Model Lake :      197.1  hours   (8.213 days)

 Removal In Wastewater Treatment:
    Total removal:              18.34  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.72  percent
    Total to Air:                7.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            2.42         1000       
   Water     13.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.786           8.1e+003     0          
     Persistence Time: 912 hr

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