ChemSpider 2D Image | (1R,3aR,5R,7S,7aS)-1-[(1S)-1-Acetoxyethyl]-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate | C23H34O5

(1R,3aR,5R,7S,7aS)-1-[(1S)-1-Acetoxyethyl]-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID4943417

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,3aR,5R,7S,7aS)-1-[(1S)-1-Acetoxyethyl]-7-isopropyl-4-methylen-2-oxooctahydro-1H-inden-5-yl-(2E)-3-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(1R,3aR,5R,7S,7aS)-1-[(1S)-1-Acetoxyethyl]-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2E)-3-methyl-2-pentenoate [ACD/IUPAC Name]
(2E)-3-Méthyl-2-penténoate de (1R,3aR,5R,7S,7aS)-1-[(1S)-1-acétoxyéthyl]-7-isopropyl-4-méthylène-2-oxooctahydro-1H-indén-5-yle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 3-methyl-, (1R,3aR,5R,7S,7aS)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (2E)- [ACD/Index Name]
(1R,3AR,5R,7S,7AS)-1-[1-(ACETYLOXY)ETHYL]-4-METHYLIDENE-2-OXO-7-(PROPAN-2-YL)-OCTAHYDRO-1H-INDEN-5-YL (2E)-3-METHYLPENT-2-ENOATE
(1R,3AR,5R,7S,7AS)-1-[1-(ACETYLOXY)ETHYL]-7-ISOPROPYL-4-METHYLIDENE-2-OXO-HEXAHYDRO-1H-INDEN-5-YL (2E)-3-METHYLPENT-2-ENOATE
(7R,14R)-14-Acetoxy-7-((2'E)-3'-methylpent-2'-enoyloxy)-oplopanone
104012-37-5 [RN]
2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1-α(S*),3a-β,5-β(E),7-α,7a-α))-
Tussilagone

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

L 652469 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 200.7±26.0 °C
Index of Refraction: 1.502
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3101.76
ACD/KOC (pH 5.5): 10987.22
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3101.76
ACD/KOC (pH 7.4): 10987.22
Polar Surface Area: 70 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 364.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-007  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.08855
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.636E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2586
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  0.583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1712 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5040
      Log Koc:  3.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.390E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.003  years  
  Kb Half-Life at pH 7:      50.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.445 (BCF = 2788)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.684E+005  hours   (1.952E+004 days)
    Half-Life from Model Lake :  5.11E+006  hours   (2.129E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0111          1.27         1000       
   Water     6.82            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  34.5            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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