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ChemSpider ID: |
10122071
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Empirical Formula: |
C20H24O10
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Molecular Weight: |
424.3986
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Nominal Mass: |
424
Da
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Average Mass: |
424.3986
Da
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Monoisotopic Mass: |
424.136947
Da
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Systematic Name: |
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SMILES: |
O=C5O[C@H]6[C@H](O)C14[C@@H]3OC(=O)[C@@]4(O[C@@H]2OC(=O)[C@H](O)C12[C@H](C(C)(C)C)C3)[C@@]6(O)[C@@H]5C
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InChI: |
InChI=1/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m1/s1
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InChIKey: |
SQOJOAFXDQDRGF-NNGCZKEZBT
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LogP: |
ACD/LogP:
0.52
XLogP:
0.10
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# of Rule of 5 Violations: |
1
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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: |
10
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#H bond donors: |
3
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
115.82
Å2
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Index of Refraction: |
1.65
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Molar Refractivity: |
94.2
cm3
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Molar Volume: |
258
cm3
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Polarizability: |
37.34
10-24cm3
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Surface Tension: |
79
dyne/cm
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Density: |
1.64
g/cm3
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Flash Point: |
274.3
°C
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Enthalpy of Vaporization: |
126.65
kJ/mol
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Boiling Point: |
762.4
°C at 760 mmHg
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Vapour Pressure: |
7.81E-27
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 629.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-018 (Modified Grain method)
Subcooled liquid VP: 8.52E-016 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): 1.838e+005
log Kow used: -2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.76E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.800E-024 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.26 (KowWin est)
Log Kaw used: -13.711 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.451
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1185
Biowin2 (Non-Linear Model) : 0.3568
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9326 (months )
Biowin4 (Primary Survey Model) : 3.4043 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2510
Biowin6 (MITI Non-Linear Model): 0.7143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4734
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): 1.14E-013 Pa (8.52E-016 mm Hg)
Log Koa (Koawin est ): 11.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E+007
Octanol/air (Koa) model: 0.0693
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.847
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.4033 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 11.52
Log Koc: 1.062
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 = 0.500 (BCF = 3.162)
log Kow used: -2.26 (estimated)
Volatilization from Water:
Henry LC: 4.76E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.534E+012 hours (1.056E+011 days)
Half-Life from Model Lake : 2.764E+013 hours (1.152E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.315 8.17 1000
Water 53.6 1.44e+003 1000
Soil 46 2.88e+003 1000
Sediment 0.104 1.3e+004 0
Persistence Time: 831 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 3, 0, 3, 6, 16, 0, 5, 0, 0, 6, 3, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.04 |
| 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 | 0.00 |
| 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 |
| 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 |
| 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 | 0.01 |
| 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 |
| 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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