Search term: RZRNAYUHWVFMIP-KTKRTIGZBM (Found by InChIKey (full match))

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- Double-bond stereo

Aldo HMO

ChemSpider ID: 4446588
Molecular Formula: C₂₁H₄₀O₄
Monoisotopic mass: 356.292999267578 Da
Systematic name

2,3-Dihydroxypropyl (9Z)-9-octadecenoate
SMILES and InChIs

SMILES:

O=C(OCC(O)CO)CCCCCCC\C=C/CCCCCCCC Copied

Std. InChI:

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- Copied

Std. InChIKey:

RZRNAYUHWVFMIP-KTKRTIGZSA-N Copied

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

1-Monooleoylglycerol

1-monooleoyl-rac-glycerol

1-OLEOYLGLYCEROL

2,3-Dihydroxypropyl (9Z)-octadec-9-enoate

203-827-7 [EINECS]

9-octadecenoic acid, 2,3-dihydroxypropyl ester, (9Z)-

Aldo HMO

a-Monoolein

Danisco MO 90

Glyceryl Monooleate (VAN)

More...

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

49960_FLUKA [DBID]

AIDS166759 [DBID]

AIDS-166759 [DBID]

Aldo 40 [DBID]

Atmer 1007 [DBID]

FEMA No. 2526 [DBID]

GMO 8903 [DBID]

HSDB 493 [DBID]

LMGL01010005 [DBID]

M7765_SIGMA [DBID]

More...

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

experimental physchem properties
- Melting Point: 35-37 °C
  - units: deg C
- Melting Point: 35-37 °C
  - units: deg C

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	6.677	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.68	ACD/LogD (pH 7.4):	6.68
ACD/BCF (pH 5.5):	69896.39	ACD/BCF (pH 7.4):	69896.31
ACD/KOC (pH 5.5):	102150.60	ACD/KOC (pH 7.4):	102150.50
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	21	Polar Surface Area:	66.76 Å²
Index of Refraction:	1.479	Molar Refractivity:	104.2 cm³
Molar Volume:	367.662 cm³	Polarizability:	41.308 10^-24cm³
Surface Tension:	37.5979995727539 dyne/cm	Density:	0.97 g/cm³
Flash Point:	155.429 °C	Enthalpy of Vaporization:	86.238 kJ/mol
Boiling Point:	483.298 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    MP  (exp database):  35 deg C
    Subcooled liquid VP: 1.95E-009 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):  0.01931
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-008  atm-m3/mole
   Group Method:   3.22E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.863E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1779
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1697  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0702
   Biowin6 (MITI Non-Linear Model):   0.9717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9791
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 12.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  0.447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9119 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.5119 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.412 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.303 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.6
      Log Koc:  2.764 

 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 = 2.729 (BCF = 535.7)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+004  hours   (1363 days)
    Half-Life from Model Lake :  3.57E+005  hours   (1.487E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.049           1.21         1000       
   Water     5.42            360          1000       
   Soil      32.8            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.05
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
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	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
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	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	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
Other Enzymes	NA, neuraminidase	1a4g	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
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	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
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
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

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Aldo HMO

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Properties

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Aldo HMO

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