ChemSpider 2D Image | Homoplakotenin | C25H34O2

Homoplakotenin

  • Molecular FormulaC25H34O2
  • Average mass366.536 Da
  • Monoisotopic mass366.255890 Da
  • ChemSpider ID8649510

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-Diethyl-1,3-dimethyl-5-phenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-Diethyl-1,3-dimethyl-5-phenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-2,3,3a,4,5,7a-hexahydro-1,3-dimethyl-5-phenyl-1H-inden-4-yl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diéthyl-1,3-diméthyl-5-phényl-2,3,3a,4,5,7a-hexahydro-1H-indén-4-yl]-2-méthylacrylique [French] [ACD/IUPAC Name]
homo-Plakotenin
Homoplakotenin
(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522027/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 500.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 381.4±16.6 °C
Index of Refraction: 1.549
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 33051.36
ACD/KOC (pH 5.5): 37138.29
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 541.42
ACD/KOC (pH 7.4): 608.37
Polar Surface Area: 37 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 356.5±3.0 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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-007 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):  0.0007595
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -4.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.2890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0845
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1068
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.5851 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.076E+005
      Log Koc:  5.705 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1840  hours   (76.65 days)
    Half-Life from Model Lake : 2.023E+004  hours   (842.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00707         0.468        1000       
   Water     1.91            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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