ChemSpider 2D Image | AH13205 | C24H36O4

AH13205

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID117234

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

148436-63-9 [RN]
7-{(1R,2S)-2-[4-(1-Hydroxyhexyl)phenyl]-5-oxocyclopentyl}heptanoic acid [ACD/IUPAC Name]
7-{(1R,2S)-2-[4-(1-Hydroxyhexyl)phenyl]-5-oxocyclopentyl}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{(1R,2S)-2-[4-(1-hydroxyhexyl)phényl]-5-oxocyclopentyl}heptanoïque [French] [ACD/IUPAC Name]
AH13205
Cyclopentaneheptanoic acid, 2-[4-(1-hydroxyhexyl)phenyl]-5-oxo-, (1R,2S)- [ACD/Index Name]
MFCD00797641
trans-2-(4-(1-hydroxyhexyl)phenyl-5-oxocyclopentaneheptanoic acid
172331-68-9 [RN]
7-((1R,2S)-2-(4-(1-Hydroxyhexyl)phenyl)-5-oxocyclopentyl)heptanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH 13205 [DBID]
AH-13205 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 574.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 315.1±25.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 581.60
    ACD/KOC (pH 5.5): 1963.60
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 9.32
    ACD/KOC (pH 7.4): 31.47
    Polar Surface Area: 75 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 361.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.2861
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9639
   Biowin2 (Non-Linear Model)     :   0.7721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9805  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5761
   Biowin6 (MITI Non-Linear Model):   0.4861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0042
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 17.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  2.06E+005 
   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 =  41.9115 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.062 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    :  1978
      Log Koc:  3.296 

 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: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.47E+010  hours   (2.279E+009 days)
    Half-Life from Model Lake : 5.967E+011  hours   (2.486E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0152          6.12         1000       
   Water     6.92            360          1000       
   Soil      52.1            720          1000       
   Sediment  41              3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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