9-Phenyl-9H-xanthen-9-ol C19H14O2 structure – Flashcards

Flashcard maker : Claire Scott

Molecular Formula C19H14O2
Average mass 274.313 Da
Density 1.3±0.1 g/cm3
Boiling Point 432.6±24.0 °C at 760 mmHg
Flash Point 199.7±17.1 °C
Molar Refractivity 81.3±0.3 cm3
Polarizability 32.2±0.5 10-24cm3
Surface Tension 57.2±3.0 dyne/cm
Molar Volume 216.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      162 °C TCI P1269
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      162 °C TCI
      162 °C TCI P1269
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 085975
  • Gas Chromatography
    • Retention Index (Kovats):

      2387 (estimated with error: 89) NIST Spectra mainlib_92440, replib_236139

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 199.7±17.1 °C
Index of Refraction: 1.674
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 874.77
ACD/KOC (pH 5.5): 4440.24
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 874.76
ACD/KOC (pH 7.4): 4440.22
Polar Surface Area: 29 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 216.7±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) = 4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 410.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 154.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.44E-009 (Modified Grain method)
 Subcooled liquid VP: 9.28E-008 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): 0.4437
 log Kow used: 4.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.55601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.41E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.612E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.67 (KowWin est)
 Log Kaw used: -8.239 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.909
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6930
 Biowin2 (Non-Linear Model) : 0.8081
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3447 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3805 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2657
 Biowin6 (MITI Non-Linear Model): 0.1081
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3425
 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): 1.24E-005 Pa (9.28E-008 mm Hg)
 Log Koa (Koawin est ): 12.909
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.242 
 Octanol/air (Koa) model: 1.99 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.898 
 Mackay model : 0.951 
 Octanol/air (Koa) model: 0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.2414 E-12 cm3/molecule-sec
 Half-Life = 0.659 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.903 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.803E+004
 Log Koc: 4.580 

 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 = 2.898 (BCF = 790.1)
 log Kow used: 4.67 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.877E+006 hours (2.866E+005 days)
 Half-Life from Model Lake : 7.503E+007 hours (3.126E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 64.58 percent
 Total biodegradation: 0.58 percent
 Total sludge adsorption: 63.99 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 0.0105 15.8 1000 
 Water 9.6 900 1000 
 Soil 79.8 1.8e+003 1000 
 Sediment 10.6 8.1e+003 0 
 Persistence Time: 2.02e+003 hr




 

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