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1 hit(s) found in 0.07 seconds
Search term: PKHBEGZTQNOZLP-YDFGWWAZBG
Found by InChIKey (full match)
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ChemSpider ID: |
4518894
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Empirical Formula: |
C8H12
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Molecular Weight: |
108.1809
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Nominal Mass: |
108
Da
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Average Mass: |
108.1809
Da
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Monoisotopic Mass: |
108.0939
Da
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Systematic Name: |
(3E,6E)-octa-1,3,6-triene
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SMILES: |
C=C\C=C\C/C=C/C
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InChI: |
InChI=1/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+
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InChIKey: |
PKHBEGZTQNOZLP-YDFGWWAZBG
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Std. InChI: |
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+
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Std. InChIKey: |
PKHBEGZTQNOZLP-YDFGWWAZSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(3E,6E)-1,3,6-Octatriene
(3E,6E)-octa-1,3,6-triene
(E,E)-1,3,6-Octatriene
(E,Z)-1,3,6-octatriene
1,3,6-octatriene
1,3,6-octatriene, (3E,6E)-
1,3,6-Octatriene, (E,E)-
1,3,6-Octatriene, (Z,E)-
1,3,6-OCTATRIENE (E,E)
22038-69-3
[RN]
More...
trans,trans-octa-1,3,6-triene
Less...
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 132.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -70.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.01
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 132.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.51E-001 atm-m3/mole
Group Method: 5.11E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.179E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: 1.011 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8045
Biowin2 (Non-Linear Model) : 0.9650
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2584 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9607 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4834
Biowin6 (MITI Non-Linear Model): 0.5128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0499
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4128
BioHC Half-Life (days) : 2.5871
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.37E+003 Pa (10.3 mm Hg)
Log Koa (Koawin est ): 2.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-009
Octanol/air (Koa) model: 1.2E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-008
Mackay model : 1.75E-007
Octanol/air (Koa) model: 9.6E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.4700 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 170.0700 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.260000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.260000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.27E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 506.7
Log Koc: 2.705
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 = 2.152 (BCF = 141.9)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 0.0511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.073 hours
Half-Life from Model Lake : 98.92 hours (4.122 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.57 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 10.54 percent
Total to Air: 84.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.7 0.771 1000
Water 44.9 208 1000
Soil 52.5 416 1000
Sediment 1.99 1.87e+003 0
Persistence Time: 109 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 7, 0, 0, 0, 0, 6, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | SRC, tyrosine kinase SRC | 2src | 1.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.93 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.91 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.88 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.59 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.43 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.36 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.06 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.05 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.04 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.04 |
| Serine Proteases | Thrombin | 1ba8 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.03 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.02 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.01 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.01 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
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