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1 hit(s) found in 0.08 seconds
Search term: QGXBDMJGAMFCBF-AHWGMODPBS
Found by InChIKey (full match)
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ChemSpider ID: |
10043102
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Empirical Formula: |
C19H30O2
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Molecular Weight: |
290.4403
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Nominal Mass: |
290
Da
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Average Mass: |
290.4403
Da
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Monoisotopic Mass: |
290.22458
Da
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Systematic Name: |
(3R,5S,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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SMILES: |
O=C2[C@]1(CC[C@@H]3[C@@H]([C@H]1CC2)CC[C@H]4C[C@H](O)CC[C@]34C)C
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InChI: |
InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18-,19-/m0/s1
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InChIKey: |
QGXBDMJGAMFCBF-AHWGMODPBS
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Std. InChI: |
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18-,19-/m0/s1
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Std. InChIKey: |
QGXBDMJGAMFCBF-AHWGMODPSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
3.75
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# of Rule of 5 Violations: |
0
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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: |
2
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#H bond donors: |
1
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
26.3
Å2
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Index of Refraction: |
1.536
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Molar Refractivity: |
83.49
cm3
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Molar Volume: |
267.6
cm3
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Polarizability: |
33.1
10-24cm3
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Surface Tension: |
41.1
dyne/cm
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Density: |
1.085
g/cm3
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Flash Point: |
176.4
°C
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Enthalpy of Vaporization: |
76.93
kJ/mol
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Boiling Point: |
413.1
°C at 760 mmHg
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Vapour Pressure: |
1.5E-08
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.07
Log Kow (Exper. database match) = 3.69
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 386.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-008 (Modified Grain method)
MP (exp database): 178 deg C
Subcooled liquid VP: 4.71E-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): 31.87
log Kow used: 3.69 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 12 mg/L (23 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 20.2 mg/L (23 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 331.03 mg/L
Wat Sol (Exper. database match) = 12.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 20.20
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.37E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.451E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (exp database)
Log Kaw used: -6.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.274
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4070
Biowin2 (Non-Linear Model) : 0.0199
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2706 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2290 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5028
Biowin6 (MITI Non-Linear Model): 0.1540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1335
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): 6.28E-005 Pa (4.71E-007 mm Hg)
Log Koa (Koawin est ): 10.274
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0478
Octanol/air (Koa) model: 0.00461
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.633
Mackay model : 0.793
Octanol/air (Koa) model: 0.27
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.6439 E-12 cm3/molecule-sec
Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.812 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1401
Log Koc: 3.147
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 = 2.141 (BCF = 138.5)
log Kow used: 3.69 (expkow database)
Volatilization from Water:
Henry LC: 6.37E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.566E+005 hours (6527 days)
Half-Life from Model Lake : 1.709E+006 hours (7.121E+004 days)
Removal In Wastewater Treatment:
Total removal: 18.13 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.90 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 0.106 5.62 1000
Water 14.2 900 1000
Soil 84 1.8e+003 1000
Sediment 1.62 8.1e+003 0
Persistence Time: 1.39e+003 hr
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