InChI=1/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23-,24-/m1/s1

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Search term: WERKSKAQRVDLDW-ANOHMWSOBY
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Inherent Properties, Identifiers and References

ChemSpider ID:	4940956
Empirical Formula:	C₂₄H₄₆O₇
Molecular Weight:	446.6178
Nominal Mass:	446 Da
Average Mass:	446.6178 Da
Monoisotopic Mass:	446.324354 Da

Systematic Name:

SMILES:

O=C(OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCCCCC\C=C/CCCCCCCC

InChI:

InChI=1/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23-,24-/m1/s1

InChIKey:

WERKSKAQRVDLDW-ANOHMWSOBY

Std. InChI:

InChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h9-10,20-21,23-27,29-30H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23-,24-/m1/s1

Std. InChIKey:

WERKSKAQRVDLDW-ANOHMWSOSA-N

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1-O-[(9Z)-Octadec-9-enoyl]-D-glucitol

215-602-0 [EINECS/ELINCS]

D-glucitol, 1-O-[(9Z)-1-oxo-9-octadecen-1-yl]-

1333-68-2 [RN]

D-glucitol monooleate

D-Glucitol, mono-(9Z)-9-octadecenoate

D-Glucitol, mono-9-octadecenoate, (Z)-

ACD/Labs Predicted Properties

ACD/LogP:	4.93	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.93	ACD/LogD (pH 7.4):	4.93
ACD/BCF (pH 5.5):	3271.34	ACD/BCF (pH 7.4):	3271.32
ACD/KOC (pH 5.5):	11413.93	ACD/KOC (pH 7.4):	11413.86
#H bond acceptors:	7	#H bond donors:	5
#Freely Rotating Bonds:	27	Polar Surface Area:	72.45 Å²
Index of Refraction:	1.508	Molar Refractivity:	122.57 cm³
Molar Volume:	410.8 cm³	Polarizability:	48.59 10^-24cm³
Surface Tension:	46.3 dyne/cm	Density:	1.087 g/cm³
Flash Point:	200.7 °C	Enthalpy of Vaporization:	105.95 kJ/mol
Boiling Point:	624.1 °C at 760 mmHg	Vapour Pressure:	3.41E-18 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-017  (Modified Grain method)
    Subcooled liquid VP: 2.83E-014 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):  0.07726
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  529.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-012  atm-m3/mole
   Group Method:   6.29E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.241E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6112
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4506  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3486  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1336
   Biowin6 (MITI Non-Linear Model):   0.9746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8798
 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):  3.77E-012 Pa (2.83E-014 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+005 
       Octanol/air (Koa) model:  170 
   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 = 122.1497 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.7497 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (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    :  1.646E+004
      Log Koc:  4.216 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.183 (BCF = 152.4)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.197E+008  hours   (1.332E+007 days)
    Half-Life from Model Lake : 3.488E+009  hours   (1.453E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.142           1.05         1000       
   Water     21.5            208          1000       
   Soil      61.8            416          1000       
   Sediment  16.6            1.87e+003    0          
     Persistence Time: 337 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 5, 10, 31, 0, 8, 2, 0, 2, 1, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00