ChemSpider 2D Image | (2Z)-6-Methyl-2-{3-[(3aR,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalen-4-yl]propylidene}-5-heptenoic acid | C27H36O7

(2Z)-6-Methyl-2-{3-[(3aR,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalen-4-yl]propylidene}-5-heptenoic acid

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID8088335
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres


More details:






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

(2Z)-6-Methyl-2-{3-[(3aR,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalen-4-yl]propylidene}-5-heptenoic acid [ACD/IUPAC Name]
(2Z)-6-Methyl-2-{3-[(3aR,9S,9aR)-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalin-4-yl]propyliden}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 6-methyl-2-[3-[(3aR,9S,9aR)-2,3,3a,4,5,6,9,9a-octahydro-1,8,9-trihydroxy-1,4,7-trimethyl-5,6-dioxo-1H-benz[f]inden-4-yl]propylidene]-, (2Z)- [ACD/Index Name]
Acide (2Z)-6-méthyl-2-{3-[(3aR,9S,9aR)-1,8,9-trihydroxy-1,4,7-triméthyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphtalén-4-yl]propylidène}-5-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 370.0±28.0 °C
Index of Refraction: 1.596
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 36.29
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 369.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-020  (Modified Grain method)
    Subcooled liquid VP: 3.74E-017 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):  0.1018
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32933 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -15.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5449
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2338
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0573
 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):  4.99E-015 Pa (3.74E-017 mm Hg)
  Log Koa (Koawin est  ): 20.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+008 
       Octanol/air (Koa) model:  2.11E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.5800 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    84.616249 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     19.503 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.16
      Log Koc:  1.800 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.023E+014  hours   (1.26E+013 days)
    Half-Life from Model Lake : 3.298E+015  hours   (1.374E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00796         0.262        1000       
   Water     10.2            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  33.4            8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement