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Redirected by Users, Redirect Approved by Experts
3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane
8-azoniabicyclo[3.2.1]octane, 3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-
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LogP: |
ACD/LogP:
3.08
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.13
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ACD/LogD (pH 7.4): |
1.51
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
3.5
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ACD/KOC (pH 5.5): |
1.28
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ACD/KOC (pH 7.4): |
30.61
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#H bond acceptors: |
5
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#H bond donors: |
0
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#Freely Rotating Bonds: |
5
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Polar Surface Area: |
52.6
Å2
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Index of Refraction: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
g/cm3
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Flash Point: |
192.8
°C
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Enthalpy of Vaporization: |
64.53
kJ/mol
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Boiling Point: |
395.2
°C at 760 mmHg
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Vapour Pressure: |
1.87E-06
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.17
Log Kow (Exper. database match) = 2.30
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 362.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)
MP (exp database): 98 deg C
VP (exp database): 1.91E-07 mm Hg at 25 deg C
Subcooled liquid VP: 1.01E-006 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): 1298
log Kow used: 2.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1800 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1007.9 mg/L
Wat Sol (Exper. database match) = 1800.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.28E-011 atm-m3/mole
Group Method: Incomplete
Exper Database: 4.24E-11 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.967E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (exp database)
Log Kaw used: -8.761 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8743
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5764 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5849 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5631
Biowin6 (MITI Non-Linear Model): 0.2062
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5154
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): 0.000135 Pa (1.01E-006 mm Hg)
Log Koa (Koawin est ): 11.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0223
Octanol/air (Koa) model: 0.0282
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.446
Mackay model : 0.641
Octanol/air (Koa) model: 0.693
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.0261 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.421 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1889
Log Koc: 3.276
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.020E-003 L/mol-sec
Kb Half-Life at pH 8: 5.463 years
Kb Half-Life at pH 7: 54.634 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.071 (BCF = 11.78)
log Kow used: 2.30 (expkow database)
Volatilization from Water:
Henry LC: 4.24E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.405E+007 hours (1.002E+006 days)
Half-Life from Model Lake : 2.624E+008 hours (1.093E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000375 4.84 1000
Water 18.3 900 1000
Soil 81.6 1.8e+003 1000
Sediment 0.107 8.1e+003 0
Persistence Time: 1.56e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 7, 5, 9, 1, 6, 4, 2, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.96 |
| 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 | 0.00 |
| 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 | 0.01 |
| 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 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| 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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