ChemSpider 2D Image | (4aS,9aS)-3,5,8-Trimethyl-4a,7,9,9a-tetrahydroazuleno[6,5-b]furan-2(4H)-one | C15H18O2

(4aS,9aS)-3,5,8-Trimethyl-4a,7,9,9a-tetrahydroazuleno[6,5-b]furan-2(4H)-one

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID170974

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,9aS)-3,5,8-Trimethyl-4a,7,9,9a-tetrahydroazuleno[6,5-b]furan-2(4H)-on [German] [ACD/IUPAC Name]
(4aS,9aS)-3,5,8-Trimethyl-4a,7,9,9a-tetrahydroazuleno[6,5-b]furan-2(4H)-one [ACD/IUPAC Name]
(4aS,9aS)-3,5,8-Triméthyl-4a,7,9,9a-tétrahydroazuléno[6,5-b]furan-2(4H)-one [French] [ACD/IUPAC Name]
Azuleno[6,5-b]furan-2(4H)-one, 4a,7,9,9a-tetrahydro-3,5,8-trimethyl-, (4aS,9aS)- [ACD/Index Name]
(4AS,9AS)-3,5,8-TRIMETHYL-2H,4H,4AH,7H,9H,9AH-AZULENO[6,5-B]FURAN-2-ONE
(4AS,9AS)-3,5,8-TRIMETHYL-4H,4AH,7H,9H,9AH-AZULENO[6,5-B]FURAN-2-ONE
142279-47-8 [RN]
Podoandin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 175.6±26.1 °C
Index of Refraction: 1.560
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.17
ACD/KOC (pH 5.5): 1995.51
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.17
ACD/KOC (pH 7.4): 1995.51
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 203.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  43.09
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.228E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -1.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.146
      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)    :   0.4622
   Biowin6 (MITI Non-Linear Model):   0.2424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4146
 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):  0.0111 Pa (8.32E-005 mm Hg)
  Log Koa (Koawin est  ): 5.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00967 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.6740 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   211.059372 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.819 Min
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4059
      Log Koc:  3.608 

 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 = 1.867 (BCF = 73.66)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000374 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.924  hours
    Half-Life from Model Lake :      170.1  hours   (7.086 days)

 Removal In Wastewater Treatment:
    Total removal:              22.31  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.87  percent
    Total to Air:               13.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0199          0.116        1000       
   Water     19.1            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.604           3.24e+003    0          
     Persistence Time: 396 hr

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