ChemSpider 2D Image | (4S)-5-[4-(3-{4-[(1E)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentanoic acid | C31H44O5

(4S)-5-[4-(3-{4-[(1E)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentanoic acid

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID9887721
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-5-[4-(3-{4-[(1E)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentanoic acid [ACD/IUPAC Name]
(4S)-5-[4-(3-{4-[(1E)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-4-hydroxypentansäure [German] [ACD/IUPAC Name]
Acide (4S)-5-[4-(3-{4-[(1E)-3-éthyl-3-hydroxy-1-pentén-1-yl]-3-méthylphényl}-3-pentanyl)-2-méthylphénoxy]-4-hydroxypentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[4-[1-ethyl-1-[4-[(1E)-3-ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl]propyl]-2-methylphenoxy]-4-hydroxy-, (4S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 210.8±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 147.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 6935.63
ACD/KOC (pH 5.5): 9841.08
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 109.36
ACD/KOC (pH 7.4): 155.17
Polar Surface Area: 87 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 455.4±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-017  (Modified Grain method)
    Subcooled liquid VP: 7.1E-015 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):  0.0002444
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -12.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6159
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9941  (months      )
   Biowin4 (Primary Survey Model) :   3.2793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1002
 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):  9.47E-013 Pa (7.1E-015 mm Hg)
  Log Koa (Koawin est  ): 20.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+006 
       Octanol/air (Koa) model:  1.1E+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 = 129.2598 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 136.8598 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.938 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.769E+004
      Log Koc:  4.248 

 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: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.091E+011  hours   (8.713E+009 days)
    Half-Life from Model Lake : 2.281E+012  hours   (9.505E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0167          1.85         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.78e+003 hr




                    

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