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ChemSpider ID: |
60729
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Empirical Formula: |
C18H22O3
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Molecular Weight: |
286.3655
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Nominal Mass: |
286
Da
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Average Mass: |
286.3655
Da
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Monoisotopic Mass: |
286.156895
Da
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Systematic Name: |
(17beta)-17-hydroxyestra-1,5(10)-diene-3,4-dione
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SMILES: |
O=C1\C=C/C3=C(\C1=O)CC[C@H]4[C@@H]2CC[C@H](O)[C@@]2(C)CC[C@H]34
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InChI: |
InChI=1/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
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InChIKey: |
XVPUMLOTNZVTSL-ZHIYBZGJBZ
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Std. InChI: |
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
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Std. InChIKey: |
XVPUMLOTNZVTSL-ZHIYBZGJSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
144082-88-2
[RN]
C500988
E2-3,4-Q
estradiol-3,4-quinone
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 421.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method)
Subcooled liquid VP: 4.4E-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): 108.7
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1001 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.59E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.957E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -9.833 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.923
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5860
Biowin2 (Non-Linear Model) : 0.1593
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5142 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4106 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2699
Biowin6 (MITI Non-Linear Model): 0.0335
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1543
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): 5.87E-006 Pa (4.4E-008 mm Hg)
Log Koa (Koawin est ): 12.923
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.511
Octanol/air (Koa) model: 2.06
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.949
Mackay model : 0.976
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.7840 E-12 cm3/molecule-sec
Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.343 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 107.7
Log Koc: 2.032
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 = 1.682 (BCF = 48.08)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 3.59E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.76E+008 hours (1.15E+007 days)
Half-Life from Model Lake : 3.011E+009 hours (1.254E+008 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 0.000657 0.686 1000
Water 12.7 900 1000
Soil 87 1.8e+003 1000
Sediment 0.353 8.1e+003 0
Persistence Time: 1.77e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 1, 2, 18, 2, 1, 0, 6, 2, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 | TK, thymidine kinase | 1kim | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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