o-Tolyl methylcarbinol C9H12O structure – Flashcards

Flashcard maker : Charlotte Small

Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 215.7±8.0 °C at 760 mmHg
Flash Point 104.2±3.7 °C
Molar Refractivity 42.2±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 136.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      78-80 deg C / 2 mm (272.8818-275.8912 °C / 760 mmHg)
      Alfa Aesar
      78-80 °C / 2 mm (272.8818-275.8912 °C / 760 mmHg)
      Alfa Aesar L08065
    • Experimental Flash Point:

    • Experimental Refraction Index:

      1.5315 Alfa Aesar L08065
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08065
  • Gas Chromatography
    • Retention Index (Kovats):

      1169 (estimated with error: 41) NIST Spectra mainlib_114762

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

Density: 1.0±0.1 g/cm3
Boiling Point: 215.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 104.2±3.7 °C
Index of Refraction: 1.529
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.73
ACD/KOC (pH 5.5): 272.56
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.73
ACD/KOC (pH 7.4): 272.56
Polar Surface Area: 20 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 136.8±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) = 2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 226.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5083
 log Kow used: 2.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5909.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.19E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.04 (KowWin est)
 Log Kaw used: -4.885 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.925
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8961
 Biowin2 (Non-Linear Model) : 0.9410
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9833 (weeks )
 Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5331
 Biowin6 (MITI Non-Linear Model): 0.6610
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1689
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.81 Pa (0.0136 mm Hg)
 Log Koa (Koawin est ): 6.925
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-006 
 Octanol/air (Koa) model: 2.07E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-005 
 Mackay model : 0.000132 
 Octanol/air (Koa) model: 0.000165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.3588 E-12 cm3/molecule-sec
 Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.608 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.87
 Log Koc: 1.611 

 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 = 0.221 (BCF = 1.664)
 log Kow used: 2.04 (estimated)

 Volatilization from Water:
 Henry LC: 3.19E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2143 hours (89.3 days)
 Half-Life from Model Lake : 2.348E+004 hours (978.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.19 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.34 19.2 1000 
 Water 29.2 360 1000 
 Soil 69.3 720 1000 
 Sediment 0.108 3.24e+003 0 
 Persistence Time: 467 hr




 

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