3-Phenoxytoluene C13H12O structure – Flashcards

Flashcard maker : Jamie Hutchinson

C13H12O structure
Molecular Formula C13H12O
Average mass 184.234 Da
Density 1.0±0.1 g/cm3
Boiling Point 269.1±9.0 °C at 760 mmHg
Flash Point 110.8±14.4 °C
Molar Refractivity 57.5±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 37.4±3.0 dyne/cm
Molar Volume 176.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      271-273 °C Alfa Aesar
      271-273 °C Alfa Aesar B21899
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar B21899
    • Experimental Gravity:

      1.052 g/mL Alfa Aesar B21899
      1.05 g/mL Fluorochem
      1.05 g/l Fluorochem 223084
    • Experimental Refraction Index:

      1.573 Alfa Aesar B21899
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21899
  • Gas Chromatography
    • Retention Index (Kovats):

      1556 (estimated with error: 68) NIST Spectra mainlib_234012, replib_7760

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

Density: 1.0±0.1 g/cm3
Boiling Point: 269.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 110.8±14.4 °C
Index of Refraction: 1.566
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 823.57
ACD/KOC (pH 5.5): 4252.66
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 823.57
ACD/KOC (pH 7.4): 4252.66
Polar Surface Area: 9 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 176.3±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) = 4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 285.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00482 (Modified Grain method)
 BP (exp database): 272 deg C
 Subcooled liquid VP: 0.00852 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): 6.232
 log Kow used: 4.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.3919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.30E-004 atm-m3/mole
 Group Method: 3.01E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.875E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.60 (KowWin est)
 Log Kaw used: -2.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.875
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9745
 Biowin2 (Non-Linear Model) : 0.9934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6811 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5954 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4747
 Biowin6 (MITI Non-Linear Model): 0.4795
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0016
 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): 1.14 Pa (0.00852 mm Hg)
 Log Koa (Koawin est ): 6.875
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-006 
 Octanol/air (Koa) model: 1.84E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.54E-005 
 Mackay model : 0.000211 
 Octanol/air (Koa) model: 0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.9016 E-12 cm3/molecule-sec
 Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.170 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4160
 Log Koc: 3.619 

 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 = 2.839 (BCF = 690.8)
 log Kow used: 4.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.025 hours
 Half-Life from Model Lake : 157.7 hours (6.572 days)

 Removal In Wastewater Treatment:
 Total removal: 63.92 percent
 Total biodegradation: 0.53 percent
 Total sludge adsorption: 58.83 percent
 Total to Air: 4.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.761 14.3 1000 
 Water 9.78 900 1000 
 Soil 80.3 1.8e+003 1000 
 Sediment 9.21 8.1e+003 0 
 Persistence Time: 1.07e+003 hr


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