9-Phenanthrol C14H10O structure

C14H10O structure
Molecular Formula C14H10O
Average mass 194.229 Da
Density 1.2±0.1 g/cm3
Boiling Point 404.5±14.0 °C at 760 mmHg
Flash Point 197.7±12.0 °C
Molar Refractivity 63.8±0.3 cm3
Polarizability 25.3±0.5 10-24cm3
Surface Tension 57.6±3.0 dyne/cm
Molar Volume 156.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ion Channels Tocris Bioscience 4999
      Selective TRPM4 blocker Tocris Bioscience 4999
      Selective TRPM4 blocker (IC50 = 20 ?M in HEK293 cells). Exhibits no effect on CFTR or TRPM5 (at 0.25 and 1 mM respectively). Abolishes arrhythmias induced by hypoxia in a mouse heart model. Tocris Bioscience 4999
      Transient Receptor Potential Channels Tocris Bioscience 4999
      TRPM Tocris Bioscience 4999
  • Gas Chromatography
    • Retention Index (Kovats):

      2003 (estimated with error: 70) NIST Spectra mainlib_233331, replib_118672
    • Retention Index (Normal Alkane):

      2124 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 280 C; End time: 17.5 min; Start time: 0.5 min; CAS no: 484173; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Amorim, L.C.A.; Dimandja, J.-M.; Cardeal, Z. de.L., Analysis of hydroxylated polycyclic aromatoc hydrocarbons in urine using comprehensive two-dimensional gas chromatography with a flame ionization detector, J. Chromatogr. A., 1216, 2009, 2900-2904.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 404.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 197.7±12.0 °C
Index of Refraction: 1.754
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 900.61
ACD/KOC (pH 5.5): 4533.59
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 891.81
ACD/KOC (pH 7.4): 4489.30
Polar Surface Area: 20 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 156.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 363.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 121.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.78E-006 (Modified Grain method)
 Subcooled liquid VP: 1.61E-005 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): 6.914
 log Kow used: 3.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 29.703 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.34E-009 atm-m3/mole
 Group Method: 3.15E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.580E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (KowWin est)
 Log Kaw used: -6.661 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.521
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7709
 Biowin2 (Non-Linear Model) : 0.7612
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8263 (weeks )
 Biowin4 (Primary Survey Model) : 3.6072 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2725
 Biowin6 (MITI Non-Linear Model): 0.1806
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0579
 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): 0.00215 Pa (1.61E-005 mm Hg)
 Log Koa (Koawin est ): 10.521
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0014 
 Octanol/air (Koa) model: 0.00815 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0481 
 Mackay model : 0.101 
 Octanol/air (Koa) model: 0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.444E+004
 Log Koc: 4.537 

 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 = 2.276 (BCF = 188.8)
 log Kow used: 3.86 (estimated)

 Volatilization from Water:
 Henry LC: 3.15E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.59E+005 hours (1.079E+004 days)
 Half-Life from Model Lake : 2.826E+006 hours (1.177E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 24.11 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.83 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 0.0394 1.28 1000 
 Water 18.4 360 1000 
 Soil 79.9 720 1000 
 Sediment 1.73 3.24e+003 0 
 Persistence Time: 655 hr




 

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