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Search term: ZJQXNLOWFDLQBG-NBMRGHAKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | [(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-inden-4-yl]acetic acid | C27H45NO2

[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-inden-4-yl]acetic acid

  • Molecular FormulaC27H45NO2
  • Average mass415.652 Da
  • Monoisotopic mass415.345032 Da
  • ChemSpider ID8797167

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-inden-4-yl]acetic acid
{(1R,3aS,4R,5S,7aR)-5-(6-Cyan-1-hexen-2-yl)-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}essigsäure [German] [ACD/IUPAC Name]
{(1R,3aS,4R,5S,7aR)-5-(6-Cyano-1-hexen-2-yl)-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}acetic acid [ACD/IUPAC Name]
1H-indene-4-acetic acid, 5-(5-cyano-1-methylenepentyl)-1-(1,5-dimethylhexyl)octahydro-7a-methyl-, (1R,3aS,4R,5S,7aR)-
1H-Indene-4-acetic acid, 5-(5-cyano-1-methylenepentyl)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-, (1R,3aS,4R,5S,7aR)- [ACD/Index Name]
Acide {(1R,3aS,4R,5S,7aR)-5-(6-cyano-1-hexén-2-yl)-7a-méthyl-1-[(2R)-6-méthyl-2-heptanyl]octahydro-1H-indén-4-yl}acétique [French] [ACD/IUPAC Name]
[(1R,3aS,4R,5S,7aR)-5-(5-Cyano-1-methylene-pentyl)-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
[5-(5-Cyano-1-methylene-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
[5-(5-Cyano-1-methylene-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid(HP-19)
CHEMBL142455

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

Density: 1.0±0.1 g/cm3
Boiling Point: 557.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 291.2±25.4 °C
Index of Refraction: 1.491
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 50109.79
ACD/KOC (pH 5.5): 45346.75
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 792.04
ACD/KOC (pH 7.4): 716.75
Polar Surface Area: 61 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 427.6±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) =  9.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-008 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):  3.392e-005
       log Kow used: 9.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.144E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.35  (KowWin est)
  Log Kaw used:  -5.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.6615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2227
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 15.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7299 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.023E+005
      Log Koc:  5.701 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.42E+004  hours   (1425 days)
    Half-Life from Model Lake : 3.733E+005  hours   (1.555E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0357          2.76         1000       
   Water     1.86            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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