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ChemSpider ID: |
216723
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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: |
[(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] acetate
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SMILES: |
O=C(O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C
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InChI: |
InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1
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InChIKey: |
KGEKLUUHTZCSIP-JFGNBEQYBL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
125-12-2
[RN]
Acetic acid, isobornyl ester
Bicyclo[2.2.1]heptan-2-ol, 1,7, 7-trimethyl-, acetate, exo-
Isoborneol, acetate
Isobornyl acetate
pichtosin
Pichtosine
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
3.60
XLogP:
3.50
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
2
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#H bond donors: |
0
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
26.3
Å2
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Index of Refraction: |
1.48
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Molar Refractivity: |
55.34
cm3
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Molar Volume: |
194.7
cm3
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Polarizability: |
21.94
10-24cm3
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Surface Tension: |
32.6
dyne/cm
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Density: |
1
g/cm3
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Flash Point: |
84.4
°C
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Enthalpy of Vaporization: |
46
kJ/mol
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Boiling Point: |
223.5
°C at 760 mmHg
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Vapour Pressure: |
0.0959
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.86
Log Kow (Exper. database match) = 4.30
Exper. Ref: SIMONICH,SL ET AL. (2000)
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): 0.107 (Modified Grain method)
MP (exp database): 29 deg C
BP (exp database): 221 deg C
VP (exp database): 2.28E-01 mm Hg at 25 deg C
Subcooled liquid VP: 0.25 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.721
log Kow used: 4.30 (expkow database)
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]: 2.843E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (exp database)
Log Kaw used: -1.748 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.048
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): 33.3 Pa (0.25 mm Hg)
Log Koa (Koawin est ): 6.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-008
Octanol/air (Koa) model: 2.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-006
Mackay model : 7.2E-006
Octanol/air (Koa) model: 2.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.7412 E-12 cm3/molecule-sec
Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 507.3
Log Koc: 2.705
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 = 2.611 (BCF = 408.3)
log Kow used: 4.30 (expkow database)
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: 47.09 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 44.17 percent
Total to Air: 2.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.838 18.5 1000
Water 12.6 900 1000
Soil 80.6 1.8e+003 1000
Sediment 5.98 8.1e+003 0
Persistence Time: 1.07e+003 hr
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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.05 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.00 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.03 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.03 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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