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1 hit(s) found in 0.06 seconds
Search term: FVVWTCZWVDUHPH-UHFFFAOYAZ
Found by InChIKey (full match)
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ChemSpider ID: |
142165
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Empirical Formula: |
C22H19F6NO
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Molecular Weight: |
427.3828
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Nominal Mass: |
427
Da
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Average Mass: |
427.3828
Da
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Monoisotopic Mass: |
427.137083
Da
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Systematic Name: |
[3,6-bis(trifluoromethyl)-9-phenanthryl]-(2-piperidyl)methanol
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SMILES: |
FC(F)(F)c2ccc1c(cc3c(c1c2)cc(cc3)C(F)(F)F)C(O)C4NCCCC4
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InChI: |
InChI=1/C22H19F6NO/c23-21(24,25)13-5-4-12-9-18(20(30)19-3-1-2-8-29-19)15-7-6-14(22(26,27)28)11-17(15)16(12)10-13/h4-7,9-11,19-20,29-30H,1-3,8H2
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InChIKey: |
FVVWTCZWVDUHPH-UHFFFAOYAZ
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Std. InChI: |
InChI=1S/C22H19F6NO/c23-21(24,25)13-5-4-12-9-18(20(30)19-3-1-2-8-29-19)15-7-6-14(22(26,27)28)11-17(15)16(12)10-13/h4-7,9-11,19-20,29-30H,1-3,8H2
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Std. InChIKey: |
FVVWTCZWVDUHPH-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(-)-erythro-[3,6-Bis(trifluoromethyl)-phenanthren-9-yl]-piperidin-2-yl-methanol
(+)-erythro-[3,6-Bis(trifluoromethyl)-phenanthren-9-yl]-piperidin-2-yl-methanol
(+/-)-erythro-[3,6-Bis(trifluoromethyl)-phenanthren-9-yl]-piperidin-2-yl-methanol
[3,6-Bis(trifluoromethyl)-9-phenanthryl](piperidin-2-yl)methanol
2-Piperidinemethanol, .alpha.-[3,6-bis(trifluoromethyl)-9-phenanthrenyl]-
2-Piperidinemethanol, alpha-(3,6-bis(trifluoromethyl)-9-phenanthrenyl)-
2-piperidinemethanol, alpha-[3,6-bis(trifluoromethyl)-9-phenanthrenyl]-
3,6-Bis(trifluoromethyl)-alpha-(2-piperidyl)-9-phenanthrenemethanol
31817-24-0
[RN]
alpha-(2-piperidyl)-3,6-bis(trifluoromethyl)-9-phenanthrenemethanol
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
5.22
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# of Rule of 5 Violations: |
1
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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: |
2
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
12.47
Å2
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Index of Refraction: |
1.567
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Molar Refractivity: |
102.75
cm3
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Molar Volume: |
314.2
cm3
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Polarizability: |
40.73
10-24cm3
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Surface Tension: |
38.2
dyne/cm
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Density: |
1.359
g/cm3
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Flash Point: |
201.7
°C
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Enthalpy of Vaporization: |
69.83
kJ/mol
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Boiling Point: |
410
°C at 760 mmHg
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Vapour Pressure: |
1.86E-07
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 472.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77E-011 (Modified Grain method)
Subcooled liquid VP: 1.24E-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): 0.01714
log Kow used: 5.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.027287 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.84E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.807E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.83 (KowWin est)
Log Kaw used: -8.704 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.534
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1842
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4132 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8550 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1215
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0706
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): 1.65E-007 Pa (1.24E-009 mm Hg)
Log Koa (Koawin est ): 14.534
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 18.1
Octanol/air (Koa) model: 83.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.3787 E-12 cm3/molecule-sec
Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.498 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.129E+006
Log Koc: 6.328
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 = 3.140 (BCF = 1379)
log Kow used: 5.83 (estimated)
Volatilization from Water:
Henry LC: 4.84E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.501E+007 hours (1.042E+006 days)
Half-Life from Model Lake : 2.728E+008 hours (1.137E+007 days)
Removal In Wastewater Treatment:
Total removal: 91.27 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.51 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 0.0148 5 1000
Water 1.7 4.32e+003 1000
Soil 56.4 8.64e+003 1000
Sediment 41.9 3.89e+004 0
Persistence Time: 9.74e+003 hr
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