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ChemSpider ID: |
4936333
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Empirical Formula: |
C21H38O2
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Molecular Weight: |
322.5252
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Nominal Mass: |
322
Da
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Average Mass: |
322.5252
Da
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Monoisotopic Mass: |
322.28718
Da
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Systematic Name: |
methyl (11Z,14Z)-icosa-11,14-dienoate
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SMILES: |
O=C(OC)CCCCCCCCC\C=C/C\C=C/CCCCC
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InChI: |
InChI=1/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
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InChIKey: |
GWJCFAOQCNNFAM-NQLNTKRDBV
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Std. InChI: |
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
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Std. InChIKey: |
GWJCFAOQCNNFAM-NQLNTKRDSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
11,14-Eicosadienoic acid, methyl ester, (Z,Z)
61012-46-2
[RN]
Methyl cis,cis-11,14-eicosadienoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 379.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.3E-006 (Modified Grain method)
Subcooled liquid VP: 2.63E-005 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): 0.0002857
log Kow used: 8.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.000518 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.22E-002 atm-m3/mole
Group Method: 4.06E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.873E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.78 (KowWin est)
Log Kaw used: -0.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.822
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8766
Biowin2 (Non-Linear Model) : 0.9873
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9250 (weeks )
Biowin4 (Primary Survey Model) : 3.8804 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8137
Biowin6 (MITI Non-Linear Model): 0.8613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6008
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): 0.00351 Pa (2.63E-005 mm Hg)
Log Koa (Koawin est ): 8.822
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000856
Octanol/air (Koa) model: 0.000163
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.03
Mackay model : 0.0641
Octanol/air (Koa) model: 0.0129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.6389 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 145.8389 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.124E+005
Log Koc: 5.327
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.867 (BCF = 7.369)
log Kow used: 8.78 (estimated)
Volatilization from Water:
Henry LC: 0.00406 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.092 hours
Half-Life from Model Lake : 173.4 hours (7.225 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0265 0.688 1000
Water 3.75 360 1000
Soil 28 720 1000
Sediment 68.2 3.24e+003 0
Persistence Time: 1.24e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 31, 0, 3, 4, 0, 2, 1, 0, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.29 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 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 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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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