ChemSpider 2D Image | eremanthin | C15H18O2

eremanthin

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID90869

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(-)-Eremanthin
(3aS,6aR,9aR,9bS)-6-Methyl-3,9-bis(methylene)-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aS,6aR,9aR,9bS)-6-Methyl-3,9-dimethylen-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aS,6aR,9aR,9bS)-6-Méthyl-3,9-diméthylène-3a,4,6a,7,8,9,9a,9b-octahydroazuléno[4,5-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
37936-58-6 [RN]
Azuleno[4,5-b]furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, (3aS,6aR,9aR,9bS)- [ACD/Index Name]
eremanthin
(3AS,6AR,9AR,9BS)-6-METHYL-3,9-DIMETHYLIDENE-2H,3H,3AH,4H,6AH,7H,8H,9H,9AH,9BH-AZULENO[4,5-B]FURAN-2-ONE
Azuleno(4,5-b)furan-2(3H)-one, 3a,4,6a,7,8,9,9a,9b-octahydro-6-methyl-3,9-bis(methylene)-, (3aS-(3aα,6aα,9aα,9bβ))- (9CI)
Azuleno[4,5-b]furan-2 (3H)-one, 3a,4,6a,7,8,9,9a, 9b-octahydro-6-methyl-3,9-bis(methylene)-, [3aS-(3aα, 6aα,9aα,9bβ)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09406 [DBID]
NCI60_002782 [DBID]
NSC 321215 [DBID]
NSC321215 [DBID]
NSC321216 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 163.5±25.3 °C
Index of Refraction: 1.544
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 432.37
ACD/KOC (pH 5.5): 2681.34
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 432.37
ACD/KOC (pH 7.4): 2681.34
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 208.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  52.68
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8304  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5110
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 5.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  5.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  4.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.8551 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.337502 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.399 Min
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4143
      Log Koc:  3.617 

 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 = 1.789 (BCF = 61.46)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.152  hours
    Half-Life from Model Lake :      194.4  hours   (8.099 days)

 Removal In Wastewater Treatment:
    Total removal:              15.81  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.70  percent
    Total to Air:                7.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0669          0.434        1000       
   Water     20.4            360          1000       
   Soil      79              720          1000       
   Sediment  0.529           3.24e+003    0          
     Persistence Time: 411 hr

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