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ChemSpider ID: |
4524757
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Empirical Formula: |
C14H22O
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Molecular Weight: |
206.3239
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Nominal Mass: |
206
Da
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Average Mass: |
206.3239
Da
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Monoisotopic Mass: |
206.167065
Da
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Systematic Name: |
(1E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pent-1-en-3-one
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SMILES: |
O=C(\C=C\C1=C(\CCCC1(C)C)C)CC
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InChI: |
InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
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InChIKey: |
LMWNGLDCJDIIBR-CMDGGOBGBW
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Std. InChI: |
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
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Std. InChIKey: |
LMWNGLDCJDIIBR-CMDGGOBGSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(1E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)pent-1-en-3-one
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one
1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
1-penten-3-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
1-penten-3-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (1E)-
264-140-6
[EINECS/ELINCS]
5-(2,6,6-Trimethyl-1-cyclohexenyl)-4-penten-3-one
(E)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
.beta.-Ionone, methyl-
127-43-5
[RN]
More...
1322-71-0
[RN]
204-843-7
[EINECS/ELINCS]
215-341-2
[EINECS/ELINCS]
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one, monomethyl derivative
63429-28-7
[RN]
beta methyl ionone
beta-Ionone, methyl-
beta-Iraldeine
beta-Methylionone
Cetone, beta-
Methyl-beta-ionone
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
AI3-24259
FEMA No. 2712
NSC 163995
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 279.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00449 (Modified Grain method)
Subcooled liquid VP: 0.0101 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): 2.579
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6643 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.31E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.727E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -2.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.935
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4722
Biowin2 (Non-Linear Model) : 0.1094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4063
Biowin6 (MITI Non-Linear Model): 0.2840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6894
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.35 Pa (0.0101 mm Hg)
Log Koa (Koawin est ): 6.935
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-006
Octanol/air (Koa) model: 2.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-005
Mackay model : 0.000178
Octanol/air (Koa) model: 0.000169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.6764 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.536 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.120 Min
Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 595.8
Log Koc: 2.775
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 = 3.084 (BCF = 1214)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000231 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.106 hours
Half-Life from Model Lake : 176.2 hours (7.34 days)
Removal In Wastewater Treatment:
Total removal: 75.64 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.82 percent
Total to Air: 2.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0174 0.31 1000
Water 9.14 900 1000
Soil 73.7 1.8e+003 1000
Sediment 17.2 8.1e+003 0
Persistence Time: 1.17e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 20, 0, 0, 2, 0, 0, 1, 1, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.42 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.36 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.29 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.29 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 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 |
| 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 |
| 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 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 |
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