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ChemSpider ID: |
388407
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Empirical Formula: |
C19H28O
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Molecular Weight: |
272.425
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Nominal Mass: |
272
Da
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Average Mass: |
272.425
Da
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Monoisotopic Mass: |
272.214016
Da
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Systematic Name: |
10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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SMILES: |
O=C4\C=C2/C(C1CCC3(CCCC3C1CC2)C)(C)CC4
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InChI: |
InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3
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InChIKey: |
MSEZLHAVPJYYIQ-UHFFFAOYAV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
.DELTA.4-Androsten-3-one
3-Oxo-delta4-steroid
Androst-4-en-3-one
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
5.52
XLogP:
4.60
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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: |
1
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#H bond donors: |
0
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#Freely Rotating Bonds: |
0
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Polar Surface Area: |
17.07
Å2
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Index of Refraction: |
1.542
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Molar Refractivity: |
81.6
cm3
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Molar Volume: |
258.9
cm3
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Polarizability: |
32.34
10-24cm3
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Surface Tension: |
39.3
dyne/cm
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Density: |
1.05
g/cm3
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Flash Point: |
180.6
°C
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Enthalpy of Vaporization: |
64.01
kJ/mol
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Boiling Point: |
390.6
°C at 760 mmHg
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Vapour Pressure: |
2.61E-06
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 353.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-005 (Modified Grain method)
Subcooled liquid VP: 0.000227 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): 1.388
log Kow used: 4.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8721 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 : 9.65E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.353E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (KowWin est)
Log Kaw used: -2.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.214
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2568
Biowin2 (Non-Linear Model) : 0.0085
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1504 (months )
Biowin4 (Primary Survey Model) : 3.1256 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3765
Biowin6 (MITI Non-Linear Model): 0.1301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4187
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): 0.0303 Pa (0.000227 mm Hg)
Log Koa (Koawin est ): 7.214
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-005
Octanol/air (Koa) model: 4.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00357
Mackay model : 0.00787
Octanol/air (Koa) model: 0.000321
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.5182 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.264 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.768E+004
Log Koc: 4.442
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 = 3.002 (BCF = 1004)
log Kow used: 4.81 (estimated)
Volatilization from Water:
Henry LC: 9.65E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.7 hours
Half-Life from Model Lake : 266 hours (11.08 days)
Removal In Wastewater Treatment:
Total removal: 71.39 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 69.55 percent
Total to Air: 1.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0761 2.29 1000
Water 7.98 1.44e+003 1000
Soil 75.9 2.88e+003 1000
Sediment 16 1.3e+004 0
Persistence Time: 1.82e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 27, 0, 0, 1, 0, 0, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.61 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.42 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.41 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.29 |
| 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 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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