ChemSpider 2D Image | indeno[5,4-c]pyran-4-pentanoic acid, 7-(1,5-dimethylhexyl)dodecahydro-4,6a-dimethyl-2-oxo-, (4R,4aS,6aR,7R,9aS,9bS)- | C27H46O4

indeno[5,4-c]pyran-4-pentanoic acid, 7-(1,5-dimethylhexyl)dodecahydro-4,6a-dimethyl-2-oxo-, (4R,4aS,6aR,7R,9aS,9bS)-

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID8940617

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-(6-methylheptan-2-yl)-2-oxododecahydrocyclopenta[f]isochromen-4-yl]pentanoic acid
5-{(4R,4aS,6aR,7R,9aS,9bS)-4,6a-Dimethyl-7-[(2R)-6-methyl-2-heptanyl]-2-oxododecahydrocyclopenta[f]isochromen-4-yl}pentanoic acid [ACD/IUPAC Name]
5-{(4R,4aS,6aR,7R,9aS,9bS)-4,6a-Dimethyl-7-[(2R)-6-methyl-2-heptanyl]-2-oxododecahydrocyclopenta[f]isochromen-4-yl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(4R,4aS,6aR,7R,9aS,9bS)-4,6a-diméthyl-7-[(2R)-6-méthyl-2-heptanyl]-2-oxododécahydrocyclopenta[f]isochromén-4-yl}pentanoïque [French] [ACD/IUPAC Name]
indeno[5,4-c]pyran-4-pentanoic acid, 7-(1,5-dimethylhexyl)dodecahydro-4,6a-dimethyl-2-oxo-, (4R,4aS,6aR,7R,9aS,9bS)-
Indeno[5,4-c]pyran-4-pentanoic acid, 7-[(1R)-1,5-dimethylhexyl]dodecahydro-4,6a-dimethyl-2-oxo-, (4R,4aS,6aR,7R,9aS,9bS)- [ACD/Index Name]
5-[3-(1,5-Dimethyl-hexyl)-3a,6-dimethyl-8-oxo-dodecahydro-7-oxa-cyclopenta[a]naphthalen-6-yl]-pentanoic acid
CHEMBL354296
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354296/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 178.5±16.1 °C
Index of Refraction: 1.489
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.71
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 15860.80
ACD/KOC (pH 5.5): 20486.25
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 252.43
ACD/KOC (pH 7.4): 326.05
Polar Surface Area: 64 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 430.1±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-009 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):  0.0009352
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-008  atm-m3/mole
   Group Method:   1.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -5.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4196
   Biowin2 (Non-Linear Model)     :   0.1315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4742
   Biowin6 (MITI Non-Linear Model):   0.1116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4636
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8495 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.031E+005
      Log Koc:  5.308 

 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: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.744E+005  hours   (2.81E+004 days)
    Half-Life from Model Lake : 7.357E+006  hours   (3.066E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0746          7.81         1000       
   Water     1.83            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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