ChemSpider 2D Image | {(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-Hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}acetic acid | C27H46O4

{(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-Hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}acetic acid

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID4911306

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

{(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-Hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}acetic acid [ACD/IUPAC Name]
{(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-Hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}essigsäure [German] [ACD/IUPAC Name]
1H-Indene-4-acetic acid, 1-[(1R)-1,5-dimethylhexyl]octahydro-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7a-methyl-, (1R,3aS,4S,5S,7aR)- [ACD/Index Name]
Acide {(1R,3aS,4S,5S,7aR)-5-[(1R,4S)-4-hydroxy-1-méthyl-2-oxocyclohexyl]-7a-méthyl-1-[(2R)-6-méthyl-2-heptanyl]octahydro-1H-indén-4-yl}acétique [French] [ACD/IUPAC Name]
{(1R,3αS,4S,5S,7αR)-1-[(1R)-1,5-dimethylhexyl]-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7α-methyloctahydro-1H-inden-4-yl}acetic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1242187/

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

nchembio782-comp4 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 563.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 308.8±22.4 °C
Index of Refraction: 1.510
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 2087.57
ACD/KOC (pH 5.5): 4661.81
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 33.00
ACD/KOC (pH 7.4): 73.68
Polar Surface Area: 75 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 414.7±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-011 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):  0.01314
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063303 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 :   7.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.920E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -10.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4110
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3130
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1732
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  9.46E+004 
   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 =  75.9206 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6419
      Log Koc:  3.807 

 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: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+009  hours   (6.512E+007 days)
    Half-Life from Model Lake : 1.705E+010  hours   (7.104E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0347          3.38         1000       
   Water     1.99            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.28e+003 hr

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