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(-)-Pin-2-ene-10-ol
(±)-Myrtenol
(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol
(6,6-Dimethyl-bicyclo[3.1.1]hept-2-en-2-yl)-methanol
208-193-5
[EINECS/ELINCS]
2-Hydroxymethyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene
2-PINEN-10-OL
515-00-4
[RN]
6,6-Dimethyl-2-(hydroxymethyl)bicyclo[3.1.1]hept-2-ene
6,6-Dimethyl-2-hydroxymethylbicyclo(3.1.1)hept-2-ene
More...
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-methanol
alpha-Pinene-10-ol
a-Pinene-10-ol
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-
(−)-Myrtenol
6,6-Dimethyl-2-oxymethylbicyclo[3.1.1]hept-2-ene
Myrtenol
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
3.22
XLogP:
2.30
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
3.22
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ACD/LogD (pH 7.4): |
3.22
|
|
ACD/BCF (pH 5.5): |
164.89
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ACD/BCF (pH 7.4): |
164.89
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|
ACD/KOC (pH 5.5): |
1344.87
|
ACD/KOC (pH 7.4): |
1344.87
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|
#H bond acceptors: |
1
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
9.23
Å2
|
|
Index of Refraction: |
1.504
|
Molar Refractivity: |
45.48
cm3
|
|
Molar Volume: |
153.4
cm3
|
Polarizability: |
18.03
10-24cm3
|
|
Surface Tension: |
31.8
dyne/cm
|
Density: |
0.991
g/cm3
|
|
Flash Point: |
89.4
°C
|
Enthalpy of Vaporization: |
53.64
kJ/mol
|
|
Boiling Point: |
224.8
°C at 760 mmHg
|
Vapour Pressure: |
0.0179
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.80
Log Kow (Exper. database match) = 3.22
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 232.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0137 (Modified Grain method)
BP (exp database): 221.5 deg C
Subcooled liquid VP: 0.0182 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): 426.9
log Kow used: 3.22 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 673.21 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.96E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.428E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (exp database)
Log Kaw used: -3.546 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.766
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6499
Biowin2 (Non-Linear Model) : 0.5601
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8106 (weeks )
Biowin4 (Primary Survey Model) : 3.6041 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6088
Biowin6 (MITI Non-Linear Model): 0.5609
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2668
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): 2.43 Pa (0.0182 mm Hg)
Log Koa (Koawin est ): 6.766
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-006
Octanol/air (Koa) model: 1.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.47E-005
Mackay model : 9.89E-005
Octanol/air (Koa) model: 0.000115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.0207 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.365 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 70.37
Log Koc: 1.847
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 = 1.779 (BCF = 60.17)
log Kow used: 3.22 (expkow database)
Volatilization from Water:
Henry LC: 6.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 105.1 hours (4.377 days)
Half-Life from Model Lake : 1249 hours (52.06 days)
Removal In Wastewater Treatment:
Total removal: 8.41 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.90 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0558 0.518 1000
Water 24.8 360 1000
Soil 74.5 720 1000
Sediment 0.63 3.24e+003 0
Persistence Time: 455 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 12, 0, 2, 1, 0, 0, 0, 0, 2, 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 | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.01 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 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 | 0.01 |
| 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 | 0.10 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.04 |
| 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 | 0.01 |
| 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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