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Inherent Properties, Identifiers and References
ChemSpider ID: 21230812
Empirical Formula: C20H30O4
Molecular Weight: 334.4498
Nominal Mass: 334 Da
Average Mass: 334.4498 Da
Monoisotopic Mass: 334.214409 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 7-[(1R)-5-[(3S)-3-hydroxyoctylidene]-4-oxo-1-cyclopent-2-enyl]hep​t-5-enoic acid
SMILES: CCCCC[C@H](O)CC=C1C(=O)C=C[C@H]1CC=CCCCC(O)=O
InChI: InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7​-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,​24)/t16-,17+/m1/s1
InChIKey: TUXFWOHFPFBNEJ-SJORKVTEBE
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(Details...) Predicted Properties
LogP: ACD/LogP: 4.08
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.26 ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 4 #H bond donors: 2
#Freely Rotating Bonds: 13 Polar Surface Area: 74.6 Å2
Index of Refraction: 1.558 Molar Refractivity: 97.07 cm3
Molar Volume: 300.9 cm3 Polarizability: 38.48 10-24cm3
Surface Tension: 50.1 dyne/cm Density: 1.111 g/cm3
Flash Point: 289.2 °C Enthalpy of Vaporization: 92.79 kJ/mol
Boiling Point: 531.2 °C at 760 mmHg Vapour Pressure: 1.67E-13 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-012  (Modified Grain method)
    Subcooled liquid VP: 6.86E-010 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):  4.43
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.537E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9350
   Biowin2 (Non-Linear Model)     :   0.8039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2605  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6150
   Biowin6 (MITI Non-Linear Model):   0.4111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1063
 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):  9.15E-008 Pa (6.86E-010 mm Hg)
  Log Koa (Koawin est  ): 16.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  3.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8311 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.4311 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.531250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.531250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.5
      Log Koc:  2.242 

 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: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.498E+009  hours   (3.541E+008 days)
    Half-Life from Model Lake : 9.271E+010  hours   (3.863E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00558         0.795        1000       
   Water     16.4            208          1000       
   Soil      75.1            416          1000       
   Sediment  8.46            1.87e+003    0          
     Persistence Time: 489 hr