ChemSpider 2D Image | AMBROSIN | C15H18O3

AMBROSIN

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID83165

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3aS,6S,6aR,9aR)-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
(3aS,6S,6aR,9aR,9bR)-6,9a-Dimethyl-3-methylen-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dion [German] [ACD/IUPAC Name]
(3aS,6S,6aR,9aR,9bR)-6,9a-Dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione [ACD/IUPAC Name]
(3aS,6S,6aR,9aR,9bR)-6,9a-Diméthyl-3-méthylène-3,3a,4,5,6,6a,9a,9b-octahydroazuléno[4,5-b]furane-2,9-dione [French] [ACD/IUPAC Name]
(3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
509-93-3 [RN]
64813-79-2 [RN]
6b-Hydroxy-4-oxo-10aH-ambrosa-2,11(13)-dien-12-oic Acid g-Lactone
6ξ048644B
AMBROSIN
More...

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

C09292 [DBID]
CCRIS 4137 [DBID]
NSC 85235 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 187.3±28.8 °C
Index of Refraction: 1.544
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.46
ACD/KOC (pH 5.5): 117.33
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.46
ACD/KOC (pH 7.4): 117.33
Polar Surface Area: 43 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 211.3±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) =  1.73
    Log Kow (Exper. database match) =  1.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-006  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 3.53E-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):  3271
       log Kow used: 1.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.734 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 :   3.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (exp database)
  Log Kaw used:  -5.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.8045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6233
   Biowin6 (MITI Non-Linear Model):   0.3104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2536
 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):  0.00471 Pa (3.53E-005 mm Hg)
  Log Koa (Koawin est  ): 6.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000637 
       Octanol/air (Koa) model:  1.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0225 
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5727 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366.6
      Log Koc:  2.564 

 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 = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+004  hours   (1013 days)
    Half-Life from Model Lake : 2.653E+005  hours   (1.106E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.134           2.25         1000       
   Water     46.4            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 689 hr

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