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Search term: JUWUWIGZUVEFQB-UHFFFAOYAI
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ChemSpider ID: |
96486
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Empirical Formula: |
C12H20O2
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Molecular Weight: |
196.286
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Nominal Mass: |
196
Da
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Average Mass: |
196.286
Da
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Monoisotopic Mass: |
196.14633
Da
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Systematic Name: |
1,3,3-trimethylbicyclo[2.2.1]hept-2-yl acetate
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SMILES: |
O=C(OC2C(C1CCC2(C1)C)(C)C)C
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InChI: |
InChI=1/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3
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InChIKey: |
JUWUWIGZUVEFQB-UHFFFAOYAI
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Std. InChI: |
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3
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Std. InChIKey: |
JUWUWIGZUVEFQB-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-yl acetate
1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl acetate
13851-11-1
[RN]
2-Norbornanol, 1,3,3-trimethyl-, acetate
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate, endo-
bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate
1,3, 3-Trimethyl-2-norbornanyl acetate
1,3,3-Trimethyl-2-norbornanyl acetate
1,3,3-Trimethyl-2-norbornyl acetate
More...
237-588-5
[EINECS/ELINCS]
2-Norbornanol, 1,3, 3-trimethyl-, acetate
3,3-dimethyl-8,9-dinorbornan-2-yl acetate
4057-31-2
[RN]
99341-77-2
[RN]
acetic acid fenchyl ester
alpha-Fenchyl acetate
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, (1S-exo)-
Fenchyl acetate
Fenchylacetate
Less...
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
NSC404295
W339008_ALDRICH
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 225.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0752 (Modified Grain method)
Subcooled liquid VP: 0.0907 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): 23.23
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.514 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.37E-004 atm-m3/mole
Group Method: 9.52E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.361E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4604
Biowin2 (Non-Linear Model) : 0.7015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4866 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6929
Biowin6 (MITI Non-Linear Model): 0.6528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2600
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): 12.1 Pa (0.0907 mm Hg)
Log Koa (Koawin est ): 5.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-007
Octanol/air (Koa) model: 9.95E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.96E-006
Mackay model : 1.98E-005
Octanol/air (Koa) model: 7.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4156 E-12 cm3/molecule-sec
Half-Life = 1.442 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 497.5
Log Koc: 2.697
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.270 (BCF = 186.1)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.05 hours
Half-Life from Model Lake : 227.1 hours (9.461 days)
Removal In Wastewater Treatment:
Total removal: 27.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 23.38 percent
Total to Air: 3.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 34.6 1000
Water 13.5 900 1000
Soil 82.9 1.8e+003 1000
Sediment 2.29 8.1e+003 0
Persistence Time: 1.02e+003 hr
User Data
- experimental physchem properties
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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- miscellaneous
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 19, 0, 1, 0, 0, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.05 |
| 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 |
| 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 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 | HIVRT, HIV reverse transcriptase | 1rt1 | 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 | TK, thymidine kinase | 1kim | 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 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 | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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