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ChemSpider ID: |
194599
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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: |
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromen-2-one
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SMILES: |
O=C4O[C@]3(CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3CC4)C
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InChI: |
InChI=1/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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InChIKey: |
FWJIMKYKNBCAJA-CBZIJGRNBY
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Std. InChI: |
InChI=1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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Std. InChIKey: |
FWJIMKYKNBCAJA-CBZIJGRNSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(4aS,4bR,10bS,12aS)-8-Hydroxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromen-2-one
2H-phenanthro[2,1-b]pyran-2-one, 3,4,4a,4b,5,6,10b,11,12,12a-decahydro-8-hydroxy-12a-methyl-, (4aS,4bR,10bS,12aS)-
13,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3, 13.alpha.-dihydroxy-, .delta.-lactone
17a-Oxa-D-homoestra-1,3, 5(10)-trien-17-one, 3-hydroxy-
17a-Oxa-D-homoestra-1,3,5(10)-trien-17-one, 3-hydroxy-
3-Hydroxy-D-homo-17a-oxaestra-1,3,5(10)-trien-17-one
604-82-0
[RN]
estrololactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
C14496
NSC 12172
NSC12172
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 429.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-008 (Modified Grain method)
Subcooled liquid VP: 2.96E-007 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): 81.18
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.967 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.34E-009 atm-m3/mole
Group Method: 1.23E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.874E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -7.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.581
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8266
Biowin2 (Non-Linear Model) : 0.9665
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4011 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4127 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4189
Biowin6 (MITI Non-Linear Model): 0.2756
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3358
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): 3.95E-005 Pa (2.96E-007 mm Hg)
Log Koa (Koawin est ): 10.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.076
Octanol/air (Koa) model: 0.00935
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.733
Mackay model : 0.859
Octanol/air (Koa) model: 0.428
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.2748 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.094 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.645E+004
Log Koc: 4.667
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 = 1.859 (BCF = 72.36)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 1.23E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.055E+007 hours (3.356E+006 days)
Half-Life from Model Lake : 8.787E+008 hours (3.661E+007 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 0.000408 2.19 1000
Water 12 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.567 8.1e+003 0
Persistence Time: 1.82e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 1, 2, 18, 3, 0, 0, 6, 2, 1, 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 | 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 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 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 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
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