|
1 hit(s) found in 0.06 seconds
Search term: GJIBJVBLAWRXQL-UHFFFAOYAG
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
3334165
|
|
Empirical Formula: |
C20H28O3
|
|
Molecular Weight: |
316.4345
|
|
Nominal Mass: |
316
Da
|
|
Average Mass: |
316.4345
Da
|
|
Monoisotopic Mass: |
316.203845
Da
|
|
|
|
Systematic Name: |
17-hydroxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione
|
|
SMILES: |
O=C4\C=C3\C(=O)CC2C(CCC1(C2CCC1(O)C)C)C3(C)CC4
|
|
InChI: |
InChI=1/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h10,13-15,23H,4-9,11H2,1-3H3
|
|
InChIKey: |
GJIBJVBLAWRXQL-UHFFFAOYAG
|
|
Std. InChI: |
InChI=1S/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h10,13-15,23H,4-9,11H2,1-3H3
|
|
Std. InChIKey: |
GJIBJVBLAWRXQL-UHFFFAOYSA-N
|
|
ACD/LogP: |
2.28
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
2.27
|
ACD/LogD (pH 7.4): |
2.27
|
|
ACD/BCF (pH 5.5): |
31.54
|
ACD/BCF (pH 7.4): |
31.54
|
|
ACD/KOC (pH 5.5): |
411.61
|
ACD/KOC (pH 7.4): |
411.61
|
|
#H bond acceptors: |
3
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
1
|
Polar Surface Area: |
43.37
Å2
|
|
Index of Refraction: |
1.564
|
Molar Refractivity: |
87.88
cm3
|
|
Molar Volume: |
269.8
cm3
|
Polarizability: |
34.84
10-24cm3
|
|
Surface Tension: |
47.1
dyne/cm
|
Density: |
1.17
g/cm3
|
|
Flash Point: |
246.7
°C
|
Enthalpy of Vaporization: |
83.23
kJ/mol
|
|
Boiling Point: |
460.9
°C at 760 mmHg
|
Vapour Pressure: |
1.96E-10
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 422.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method)
Subcooled liquid VP: 3.93E-008 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): 22.48
log Kow used: 3.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64.864 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.53E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.945E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (KowWin est)
Log Kaw used: -10.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.099
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0588
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8186 (months )
Biowin4 (Primary Survey Model) : 2.8864 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3919
Biowin6 (MITI Non-Linear Model): 0.0838
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9844
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): 5.24E-006 Pa (3.93E-008 mm Hg)
Log Koa (Koawin est ): 14.099
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.573
Octanol/air (Koa) model: 30.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.954
Mackay model : 0.979
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.4755 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.265 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 196
Log Koc: 2.292
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 = 2.141 (BCF = 138.3)
log Kow used: 3.69 (estimated)
Volatilization from Water:
Henry LC: 9.53E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.093E+009 hours (4.554E+007 days)
Half-Life from Model Lake : 1.192E+010 hours (4.968E+008 days)
Removal In Wastewater Treatment:
Total removal: 18.13 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.90 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 0.000128 2.49 1000
Water 8.9 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.24 1.3e+004 0
Persistence Time: 2.86e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 1, 2, 26, 0, 0, 1, 0, 0, 2, 2, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.88 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.42 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.41 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 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 | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 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 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 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 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|