Found 1 result

Search term: 4444839 (Found by CSID)
ChemSpider 2D Image | epi-Tulipinolide | C17H22O4

epi-Tulipinolide

  • Molecular FormulaC17H22O4
  • Average mass290.354 Da
  • Monoisotopic mass290.151794 Da
  • ChemSpider ID4444839

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,4R,6E,10E,11aR)-4-(Acetyloxy)-3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one
(3aR,4R,6E,10E,11aR)-6,10-Dimethyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl-acetat [German] [ACD/IUPAC Name]
(3aR,4R,6E,10E,11aR)-6,10-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate [ACD/IUPAC Name]
24164-13-4 [RN]
Acétate de (3aR,4R,6E,10E,11aR)-6,10-diméthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-4-yle [French] [ACD/IUPAC Name]
Cyclodeca[b]furan-2(3H)-one, 4-(acetyloxy)-3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aR,4R,6E,10E,11aR)- [ACD/Index Name]
epi-Tulipinolide
(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate
[24164-13-4] [RN]
EPITULIPINOLIDE
More...

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

C09566 [DBID]
  • Miscellaneous

    • Chemical Class:

      A germacranolide with formula C<smallsub>17</smallsub>H<smallsub>22</smallsub>O<smallsub>4</smallsub>, originally isolated from <ital>Liriodendron tulipifera</ital>. It exhibits anti-cancer and anti-o xidant properties. ChEBI CHEBI:10552
      A germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. ChEBI CHEBI:10552

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

Density: 1.1±0.1 g/cm3
Boiling Point: 436.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 218.7±27.1 °C
Index of Refraction: 1.520
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.84
ACD/KOC (pH 5.5): 1095.67
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.84
ACD/KOC (pH 7.4): 1095.67
Polar Surface Area: 53 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 260.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-007  (Modified Grain method)
    Subcooled liquid VP: 7.91E-006 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):  12.63
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8379  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.3844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 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):  0.00105 Pa (7.91E-006 mm Hg)
  Log Koa (Koawin est  ): 7.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  1.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0932 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5686 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1815
      Log Koc:  3.259 

 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 = 2.044 (BCF = 110.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      812.8  hours   (33.87 days)
    Half-Life from Model Lake :       9010  hours   (375.4 days)

 Removal In Wastewater Treatment:
    Total removal:              14.53  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0262          0.252        1000       
   Water     24.6            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.23            3.24e+003    0          
     Persistence Time: 464 hr

Click to predict properties on the Chemicalize site


Advertisement