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ChemSpider ID: |
14027
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Empirical Formula: |
C20H26O4
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Molecular Weight: |
330.418
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Nominal Mass: |
330
Da
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Average Mass: |
330.418
Da
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Monoisotopic Mass: |
330.183109
Da
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Systematic Name: |
17-ethynyl-10-hydroperoxy-17-hydroxyestr-4-en-3-one
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SMILES: |
O=C4\C=C3/C(OO)(C2CCC1(C(CCC1(C#C)O)C2CC3)C)CC4
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InChI: |
InChI=1/C20H26O4/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,24-23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3
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InChIKey: |
UOTMWSQOLMXLKR-UHFFFAOYAM
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Std. InChI: |
InChI=1S/C20H26O4/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,24-23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3
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Std. InChIKey: |
UOTMWSQOLMXLKR-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
10-beta-Hydroperoxy-17-alpha-ethynyl-4-estren-17-beta-ol-3-one
10B-HYDROPEROXY-19-NORETHINDRONE
1238-54-6
[RN]
19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 10-hydroperoxy-17-hydroxy-
19-Norpregn-4-en-20-yn-3-one, 10-hydroperoxy-17-hydroxy-, (17-alpha)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BRN 2063727
NCIOpen2_009978
NSC 92351
Sch 10015
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 442.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18E-010 (Modified Grain method)
Subcooled liquid VP: 1.04E-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): 937.8
log Kow used: 1.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.261 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Peroxy Acids
Vinyl/Allyl Ketones
Propargyl Alc-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.37E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.011E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.69 (KowWin est)
Log Kaw used: -11.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0453
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8101 (months )
Biowin4 (Primary Survey Model) : 2.8885 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2515
Biowin6 (MITI Non-Linear Model): 0.0313
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5533
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): 1.39E-006 Pa (1.04E-008 mm Hg)
Log Koa (Koawin est ): 13.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16
Octanol/air (Koa) model: 5.47
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.987
Mackay model : 0.994
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.4762 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec
Half-Life = 1.005 Days (at 7E11 mol/cm3)
Half-Life = 24.116 Hrs
Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8277
Log Koc: 3.918
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 = 0.605 (BCF = 4.028)
log Kow used: 1.69 (estimated)
Volatilization from Water:
Henry LC: 5.37E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.982E+010 hours (8.258E+008 days)
Half-Life from Model Lake : 2.162E+011 hours (9.009E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 4.85e-005 2.07 1000
Water 30.3 1.44e+003 1000
Soil 69.6 2.88e+003 1000
Sediment 0.0883 1.3e+004 0
Persistence Time: 1.62e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 2, 4, 22, 0, 0, 4, 0, 0, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.40 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.26 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| 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 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.01 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 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 |
| 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 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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