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ChemSpider ID: |
83174
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Empirical Formula: |
C27H46O
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Molecular Weight: |
386.6535
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Nominal Mass: |
386
Da
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Average Mass: |
386.6535
Da
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Monoisotopic Mass: |
386.354866
Da
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Systematic Name: |
(5alpha)-cholestan-3-one
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SMILES: |
O=C4C[C@@H]3CC[C@@H]1[C@H](CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)[C@@]3(C)CC4
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InChI: |
InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
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InChIKey: |
PESKGJQREUXSRR-UXIWKSIVBQ
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Std. InChI: |
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
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Std. InChIKey: |
PESKGJQREUXSRR-UXIWKSIVSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Coprostanone
(5alpha)-Cholestan-3-on
(5alpha)-Cholestan-3-one
(5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methyl-2-heptanyl]hexadecahydro-3H-cyclopenta[a]phenanthren-3-one
5.alpha.-Cholestan-3-one
5alpha-Cholestan-3-one (8CI)
5alpha-Cholestane-3-one
Cholestan-3-one, (5.alpha.)-
cholestan-3-one, (5alpha)-
5a(H)-Cholestan-3-one
More...
cholestan-3-one
3-KETO-5ALPHA-CHOLESTANE
566-88-1
[RN]
5a-Cholestan-3-one
5alpha-cholestan-3-one
5-alpha-cholestan-3-one
5α-Cholestan-3-one
Cholestan-3-one, (5alpha)- (9CI)
TL8003663
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
bmse000489
C03238
C8128_SIGMA
CHEBI:17762
NSC 11920
ZINC03860283
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 425.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-007 (Modified Grain method)
Subcooled liquid VP: 5.09E-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): 0.0002948
log Kow used: 8.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0025762 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.68E-003 atm-m3/mole
Group Method: 1.44E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.348E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.31 (KowWin est)
Log Kaw used: -1.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.473
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2024
Biowin2 (Non-Linear Model) : 0.0017
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8980 (months )
Biowin4 (Primary Survey Model) : 2.9608 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1035
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7587
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): 0.000679 Pa (5.09E-006 mm Hg)
Log Koa (Koawin est ): 9.473
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00442
Octanol/air (Koa) model: 0.000729
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.138
Mackay model : 0.261
Octanol/air (Koa) model: 0.0551
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.3490 E-12 cm3/molecule-sec
Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.711 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.648E+006
Log Koc: 6.423
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 = 3.012 (BCF = 1028)
log Kow used: 8.31 (estimated)
Volatilization from Water:
Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10 hours
Half-Life from Model Lake : 274 hours (11.42 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0493 5.42 1000
Water 1.39 1.44e+003 1000
Soil 30.2 2.88e+003 1000
Sediment 68.3 1.3e+004 0
Persistence Time: 4.73e+003 hr
User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 46, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.88 |
| 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| 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 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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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