|
1 hit(s) found in 0.08 seconds
Search term: GAIHSQSRHYQICG-DACBVQKSBU
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
141162
|
|
Empirical Formula: |
C22H34O2
|
|
Molecular Weight: |
330.5042
|
|
Nominal Mass: |
330
Da
|
|
Average Mass: |
330.5042
Da
|
|
Monoisotopic Mass: |
330.25588
Da
|
|
|
|
Systematic Name: |
1-[(6S,8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
|
|
SMILES: |
O=C([C@@]1(O)CC[C@H]2[C@H]4[C@H](CC[C@]12C)[C@@]3(\C(=C/CCC3)[C@@H](C)C4)C)C
|
|
InChI: |
InChI=1/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1
|
|
InChIKey: |
GAIHSQSRHYQICG-DACBVQKSBU
|
|
Std. InChI: |
InChI=1S/C22H34O2/c1-14-13-16-18(20(3)10-6-5-7-17(14)20)8-11-21(4)19(16)9-12-22(21,24)15(2)23/h7,14,16,18-19,24H,5-6,8-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,22-/m0/s1
|
|
Std. InChIKey: |
GAIHSQSRHYQICG-DACBVQKSSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(6alpha)-17-Hydroxy-6-methylpregn-4-en-20-one
17-Hydroxy-6alpha-methyl-4-pregnen-20-on
17-Hydroxy-6alpha-methylpregn-4-en-20-one
2740-52-5
[RN]
6a-Methyl-4-pregnen-17a-ol-20-one
Pregn-4-en-20-one, 17-hydroxy-6alpha-methyl-
pregn-4-en-20-one, 17-hydroxy-6-methyl-, (6alpha)-
Anagestona
[Spanish]
anagestone
Anagestonum
[Latin]
|
ACD/LogP: |
5.83
|
# of Rule of 5 Violations: |
1
|
|
ACD/LogD (pH 5.5): |
5.83
|
ACD/LogD (pH 7.4): |
5.83
|
|
ACD/BCF (pH 5.5): |
15828.63
|
ACD/BCF (pH 7.4): |
15828.6
|
|
ACD/KOC (pH 5.5): |
35281.64
|
ACD/KOC (pH 7.4): |
35281.56
|
|
#H bond acceptors: |
2
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
26.3
Å2
|
|
Index of Refraction: |
1.546
|
Molar Refractivity: |
97.01
cm3
|
|
Molar Volume: |
306
cm3
|
Polarizability: |
38.45
10-24cm3
|
|
Surface Tension: |
42.2
dyne/cm
|
Density: |
1.08
g/cm3
|
|
Flash Point: |
189.5
°C
|
Enthalpy of Vaporization: |
81.07
kJ/mol
|
|
Boiling Point: |
444.7
°C at 760 mmHg
|
Vapour Pressure: |
8.94E-10
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 399.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.52E-009 (Modified Grain method)
Subcooled liquid VP: 1.87E-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): 0.8443
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5535 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.60E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.389E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -2.569 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.829
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0452
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8099 (months )
Biowin4 (Primary Survey Model) : 2.8883 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2649
Biowin6 (MITI Non-Linear Model): 0.0292
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7526
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): 2.49E-005 Pa (1.87E-007 mm Hg)
Log Koa (Koawin est ): 7.829
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.12
Octanol/air (Koa) model: 1.66E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.813
Mackay model : 0.906
Octanol/air (Koa) model: 0.00132
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.5465 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.151 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6795
Log Koc: 3.832
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 = 3.351 (BCF = 2242)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 6.6E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.98 hours
Half-Life from Model Lake : 348.6 hours (14.53 days)
Removal In Wastewater Treatment:
Total removal: 84.51 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.43 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0326 1.42 1000
Water 6.07 1.44e+003 1000
Soil 61.7 2.88e+003 1000
Sediment 32.2 1.3e+004 0
Persistence Time: 2.36e+003 hr
|
|