InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)

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Inherent Properties, Identifiers and References

ChemSpider ID:	4785
Empirical Formula:	C₂₀H₃₀O₄
Molecular Weight:	334.4498
Nominal Mass:	334 Da
Average Mass:	334.4498 Da
Monoisotopic Mass:	334.214409 Da

Systematic Name:

7-[2-(3-hydroxyoct-1-enyl)-5-oxo-1-cyclopentenyl]hept-5-enoic acid

SMILES:

O=C1/C(=C(/C=CC(O)CCCCC)CC1)CC=CCCCC(=O)O

InChI:

InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)

InChIKey:

PRFXRIUZNKLRHM-UHFFFAOYAT

Original Reference(s)

Data Source	External ID(s)
ChemDB	3968285
PubChem	4955

Predicted Properties

LogP:	ACD/LogP: 3.37 XLogP: 3.40	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.54	ACD/LogD (pH 7.4):	0.74
ACD/BCF (pH 5.5):	31.55	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	239.4	ACD/KOC (pH 7.4):	3.81
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	13	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.564	Molar Refractivity:	97.3 cm³
Molar Volume:	299.1 cm³	Polarizability:	38.57 10^-24cm³
Surface Tension:	50.9 dyne/cm	Density:	1.118 g/cm³
Flash Point:	292.6 °C	Enthalpy of Vaporization:	93.59 kJ/mol
Boiling Point:	537 °C at 760 mmHg	Vapour Pressure:	8.99E-14 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-012  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  3.433
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.011
      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)    :   0.5864
   Biowin6 (MITI Non-Linear Model):   0.4465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  7.21E-008 Pa (5.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.6 
       Octanol/air (Koa) model:  2.52E+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 = 312.2071 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 319.8071 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.667 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.080 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   423.669983 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   430.669983 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.895 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.832 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  105.8
      Log Koc:  2.025 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.696E+009  hours   (1.957E+008 days)
    Half-Life from Model Lake : 5.123E+010  hours   (2.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00536         0.0602       1000       
   Water     19.7            208          1000       
   Soil      66.9            416          1000       
   Sediment  13.4            1.87e+003    0          
     Persistence Time: 379 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 5, 0, 0, 1, 2, 19, 4, 1, 4, 5, 3, 1, 0, 4, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00