ChemSpider 2D Image | Yomogin | C15H16O3

Yomogin

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID152485

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3aR,8aS,9aR)-5,8a-Dimethyl-3-methylen-3a,8a,9,9a-tetrahydronaphtho[2,3-b]furan-2,6(3H,4H)-dion [German] [ACD/IUPAC Name]
(3aR,8aS,9aR)-5,8a-Dimethyl-3-methylene-3a,8a,9,9a-tetrahydronaphtho[2,3-b]furan-2,6(3H,4H)-dione [ACD/IUPAC Name]
(3aR,8aS,9aR)-5,8a-Diméthyl-3-méthylène-3a,8a,9,9a-tétrahydronaphto[2,3-b]furane-2,6(3H,4H)-dione [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-2,6(3H,4H)-dione, 3a,8a,9,9a-tetrahydro-5,8a-dimethyl-3-methylene-, (3aR,8aS,9aR)- [ACD/Index Name]
Yomogin
(3AR,8AS,9AR)-5,8A-DIMETHYL-3-METHYLIDENE-2H,3H,3AH,4H,6H,8AH,9H,9AH-NAPHTHO[2,3-B]FURAN-2,6-DIONE
(3aR,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione
(3AR,8AS,9AR)-5,8A-DIMETHYL-3-METHYLIDENE-3AH,4H,9H,9AH-NAPHTHO[2,3-B]FURAN-2,6-DIONE
1,2β,3,4,4a,7-hexahydro-3α-hydroxy-4aα,8-dimethyl-α-methylene-7-oxo-2-naphthaleneacetic acid γ-lactone
10067-18-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 443.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 199.7±28.8 °C
Index of Refraction: 1.566
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.53
ACD/KOC (pH 5.5): 363.73
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.53
ACD/KOC (pH 7.4): 363.73
Polar Surface Area: 43 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 203.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  782.9
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.458E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -5.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6283
   Biowin2 (Non-Linear Model)     :   0.8089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.3820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3325
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 7.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  1.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5190 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.962500 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.838 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.8
      Log Koc:  2.238 

 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 = 0.663 (BCF = 4.603)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+004  hours   (1544 days)
    Half-Life from Model Lake : 4.043E+005  hours   (1.685E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.06            1.19         1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 830 hr

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