ChemSpider 2D Image | damsin | C15H20O3

damsin

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID13965
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aS,6S,6aS,9aR,9bR)-6,9a-Dimethyl-3-methylendecahydroazuleno[4,5-b]furan-2,9-dion [German] [ACD/IUPAC Name]
(3aS,6S,6aS,9aR,9bR)-6,9a-Dimethyl-3-methylenedecahydroazuleno[4,5-b]furan-2,9-dione [ACD/IUPAC Name]
(3aS,6S,6aS,9aR,9bR)-6,9a-Diméthyl-3-méthylènedécahydroazuléno[4,5-b]furane-2,9-dione [French] [ACD/IUPAC Name]
1216-42-8 [RN]
Azuleno[4,5-b]furan-2,9-dione, decahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aS,9aR,9bR)- [ACD/Index Name]
damsin
(3AS,6S,6AS,9AR,9BR)-6,9A-DIMETHYL-3-METHYLIDENE-DODECAHYDROAZULENO[4,5-B]FURAN-2,9-DIONE
10αH-Ambros-11 (13)-en-12-oic acid, 6β-hydroxy-4-oxo-, γ-lactone
10αH-Ambros-11(13)-en-12-oic acid, 6β-hydroxy-4-oxo-, γ-lactone
10-α-H-Ambros-11(13)-en-12-oic acid, 6-β-hydroxy-4-oxo-, γ-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09386 [DBID]
NSC 85249 [DBID]
NSC85249 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 407.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 181.4±26.8 °C
Index of Refraction: 1.525
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.63
ACD/KOC (pH 5.5): 225.78
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.63
ACD/KOC (pH 7.4): 225.78
Polar Surface Area: 43 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 217.9±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  938.1
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -5.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.7999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.3916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3466
 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):  0.00512 Pa (3.84E-005 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000586 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6015 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0328 (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 = 0.572 (BCF = 3.734)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+004  hours   (477 days)
    Half-Life from Model Lake :  1.25E+005  hours   (5209 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.227           4.49         1000       
   Water     36.3            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 794 hr




                    

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