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1 hit(s) found in 0.09 seconds
Search term: C21H30O3
Found by synonym
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ChemSpider ID: |
83191
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Empirical Formula: |
C21H30O3
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Molecular Weight: |
330.4611
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Nominal Mass: |
330
Da
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Average Mass: |
330.4611
Da
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Monoisotopic Mass: |
330.219495
Da
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Systematic Name: |
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
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SMILES: |
O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](OC(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
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InChI: |
InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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InChIKey: |
DJPZSBANTAQNFN-PXQJOHHUBX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1045-69-8
[RN]
17.beta.-Acetoxy-4-androsten-3-one
17.beta.-Hydroxyandrost-4-en-3-one acetate
213-876-6
[EINECS/ELINCS]
3-Oxoandrost-4-en-17.beta.-yl acetate
Androst-4-en-3-one, 17- (acetyloxy)-, (17.beta.)-
Androst-4-en-3-one, 17-(acetyloxy)-, (17.beta.)-
testosterone acetate
(17-beta)-17-(Acetyloxy)androst-4-en-3-one
(17beta)-Hydroxyandrost-4-en-3-one acetate
More...
17-beta-(Acetyloxy)androst-4-en-3-one
17beta-Acetoxy-4-androsten-3-one
17beta-Hydroxy-4-androsten-3-one 17-acetate
17beta-Hydroxyandrost-4-en-3-one acetate
3-Oxoandrost-4-en-17beta-yl acetate
4-Androsten-17beta-ol-3-one 17-acetate
Aceto-sterandryl
Aceto-testoviron
Amolisin
Androst-4-en-17beta-ol-3-one acetate
Androst-4-en-3-one, 17-(acetyloxy)-, (17beta)-
Androst-4-en-3-one, 17-(acetyloxy)-, (17-beta)-
Androst-4-en-3-one, 17-(acetyloxy)-, (17beta)- (9CI)
Androst-4-en-3-one, 17-(acetyloxy)-, (17-beta)- (9CI)
Androtest A
C21H30O3
Deposteron
EINECS 213-876-6
Farmatest
Perandrone A
Testosterone 17-acetate
Testosterone, acetate
Less...
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:
4.37
XLogP:
4.30
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
4.37
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ACD/LogD (pH 7.4): |
4.37
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ACD/BCF (pH 5.5): |
1235.98
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ACD/BCF (pH 7.4): |
1235.98
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ACD/KOC (pH 5.5): |
5686.7
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ACD/KOC (pH 7.4): |
5686.7
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#H bond acceptors: |
3
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#H bond donors: |
0
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
43.37
Å2
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Index of Refraction: |
1.54
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Molar Refractivity: |
92.69
cm3
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Molar Volume: |
295
cm3
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Polarizability: |
36.74
10-24cm3
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Surface Tension: |
42.2
dyne/cm
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Density: |
1.12
g/cm3
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Flash Point: |
191.5
°C
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Enthalpy of Vaporization: |
69.92
kJ/mol
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Boiling Point: |
441.8
°C at 760 mmHg
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Vapour Pressure: |
5.28E-08
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 399.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.53E-007 (Modified Grain method)
Subcooled liquid VP: 8.46E-006 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): 1.815
log Kow used: 4.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5882 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.30E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.085E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.27 (KowWin est)
Log Kaw used: -5.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.297
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4034
Biowin2 (Non-Linear Model) : 0.1818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1624 (months )
Biowin4 (Primary Survey Model) : 3.2708 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5407
Biowin6 (MITI Non-Linear Model): 0.1861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1670
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): 0.00113 Pa (8.46E-006 mm Hg)
Log Koa (Koawin est ): 9.297
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00266
Octanol/air (Koa) model: 0.000486
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0876
Mackay model : 0.175
Octanol/air (Koa) model: 0.0375
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.6615 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.238 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): 0.132 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.253E+004
Log Koc: 4.098
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec
Kb Half-Life at pH 8: 84.020 days
Kb Half-Life at pH 7: 2.300 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.591 (BCF = 390.3)
log Kow used: 4.27 (estimated)
Volatilization from Water:
Henry LC: 2.3E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4629 hours (192.9 days)
Half-Life from Model Lake : 5.066E+004 hours (2111 days)
Removal In Wastewater Treatment:
Total removal: 43.66 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.22 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0567 2.25 1000
Water 12.4 1.44e+003 1000
Soil 80.3 2.88e+003 1000
Sediment 7.16 1.3e+004 0
Persistence Time: 1.77e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 1, 0, 0, 0, 28, 0, 1, 1, 0, 2, 2, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.41 |
| 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 |
| 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 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 | NA, neuraminidase | 1a4g | 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 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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