|
1 hit(s) found in 0.08 seconds
Search term: DXNJBNPIVVOILB-QCGOMIHKBS
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
144395
|
|
Empirical Formula: |
C21H30O3
|
|
Molecular Weight: |
330.4611
|
|
Nominal Mass: |
330
Da
|
|
Average Mass: |
330.4611
Da
|
|
Monoisotopic Mass: |
330.219495
Da
|
|
|
|
Systematic Name: |
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
|
|
SMILES: |
O=C4C(\O)=C2/[C@]([C@H]1CC[C@@]3([C@@H](C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
|
|
InChI: |
InChI=1/C21H30O3/c1-12(22)14-6-7-15-13-4-5-17-19(24)18(23)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16,24H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1
|
|
InChIKey: |
DXNJBNPIVVOILB-QCGOMIHKBS
|
|
Std. InChI: |
InChI=1S/C21H30O3/c1-12(22)14-6-7-15-13-4-5-17-19(24)18(23)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16,24H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1
|
|
Std. InChIKey: |
DXNJBNPIVVOILB-QCGOMIHKSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4-Hydroxypregn-4-ene-3,20-dione
4-Hydroxyprogesterone
650-66-8
[RN]
Pregn-4-ene-3,20-dione, 4-hydroxy-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
3.80
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
3.8
|
ACD/LogD (pH 7.4): |
3.8
|
|
ACD/BCF (pH 5.5): |
455.66
|
ACD/BCF (pH 7.4): |
450.16
|
|
ACD/KOC (pH 5.5): |
2783.82
|
ACD/KOC (pH 7.4): |
2750.18
|
|
#H bond acceptors: |
3
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
43.37
Å2
|
|
Index of Refraction: |
1.558
|
Molar Refractivity: |
92.26
cm3
|
|
Molar Volume: |
286.1
cm3
|
Polarizability: |
36.57
10-24cm3
|
|
Surface Tension: |
45.9
dyne/cm
|
Density: |
1.15
g/cm3
|
|
Flash Point: |
262.7
°C
|
Enthalpy of Vaporization: |
86.81
kJ/mol
|
|
Boiling Point: |
487.5
°C at 760 mmHg
|
Vapour Pressure: |
1.5E-11
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 447.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46E-010 (Modified Grain method)
Subcooled liquid VP: 7.39E-009 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): 5.63
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39717 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.03E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.128E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -5.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.184
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3947
Biowin2 (Non-Linear Model) : 0.0073
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1596 (months )
Biowin4 (Primary Survey Model) : 3.1491 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4697
Biowin6 (MITI Non-Linear Model): 0.1078
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5244
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): 9.85E-007 Pa (7.39E-009 mm Hg)
Log Koa (Koawin est ): 9.184
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.04
Octanol/air (Koa) model: 0.000375
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 0.0291
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.0178 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.027 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): 0.993 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 407.7
Log Koc: 2.610
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 = 2.148 (BCF = 140.6)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 8.03E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.326E+004 hours (552.3 days)
Half-Life from Model Lake : 1.448E+005 hours (6032 days)
Removal In Wastewater Treatment:
Total removal: 18.44 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 0.0482 1.89 1000
Water 13.5 1.44e+003 1000
Soil 84.6 2.88e+003 1000
Sediment 1.92 1.3e+004 0
Persistence Time: 1.71e+003 hr
|
|