ChemSpider 2D Image | epi-Tulipinolide diepoxide | C17H22O6

epi-Tulipinolide diepoxide

  • Molecular FormulaC17H22O6
  • Average mass322.353 Da
  • Monoisotopic mass322.141632 Da
  • ChemSpider ID390770

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,1bS,4aR,5R,6aR,7aR,9aR)-6a,9a-Dimethyl-4-methylen-3-oxododecahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl-acetat [German] [ACD/IUPAC Name]
(1aR,1bS,4aR,5R,6aR,7aR,9aR)-6a,9a-Dimethyl-4-methylene-3-oxododecahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-5-yl acetate [ACD/IUPAC Name]
Acétate de (1aR,1bS,4aR,5R,6aR,7aR,9aR)-6a,9a-diméthyl-4-méthylène-3-oxododécahydrobisoxiréno[5,6:9,10]cyclodéca[1,2-b]furan-5-yle [French] [ACD/IUPAC Name]
Bisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-one, 5-(acetyloxy)decahydro-6a,9a-dimethyl-4-methylene-, (1aR,1bS,4aR,5R,6aR,7aR,9aR)- [ACD/Index Name]
epi-Tulipinolide diepoxide
39815-40-2 [RN]
Bisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-one,5-(acetyloxy)decahydro-6a,9a-dimethyl-4-methylene-,(1aR,1bS,4aR,5R,6aR,7aR,9aR)- (9CI)
Epitulipinolide diepoxide

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

C09568 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 205.3±28.8 °C
Index of Refraction: 1.544
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 63.30
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 63.30
Polar Surface Area: 78 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 251.0±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  1978
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -9.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1201
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.2447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5517
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 10.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  0.00649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0567 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.204 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): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+008  hours   (8.037E+006 days)
    Half-Life from Model Lake : 2.104E+009  hours   (8.767E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.78e-005       5.07         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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