(2-Ethynylphenyl)methanol C9H8O structure

C9H8O structure
Molecular Formula C9H8O
Average mass 132.159 Da
Density 1.1±0.1 g/cm3
Boiling Point 254.0±23.0 °C at 760 mmHg
Flash Point 117.7±15.6 °C
Molar Refractivity 40.0±0.4 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 47.5±5.0 dyne/cm
Molar Volume 121.3±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 254.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 117.7±15.6 °C
Index of Refraction: 1.573
Molar Refractivity: 40.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 144.94
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.34
ACD/KOC (pH 7.4): 144.94
Polar Surface Area: 20 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 121.3±5.0 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) = 1.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 249.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00201 (Modified Grain method)
Subcooled liquid VP: 0.00329 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): 2.083e+004
log Kow used: 1.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6709.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.77E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.678E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.34 (KowWin est)
Log Kaw used: -5.710 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.050
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8434
Biowin2 (Non-Linear Model) : 0.9046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0671 (weeks )
Biowin4 (Primary Survey Model) : 3.7865 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4573
Biowin6 (MITI Non-Linear Model): 0.5176
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5798
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): 0.439 Pa (0.00329 mm Hg)
Log Koa (Koawin est ): 7.050
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.84E-006 
Octanol/air (Koa) model: 2.75E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000247 
Mackay model : 0.000547 
Octanol/air (Koa) model: 0.00022 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9435 E-12 cm3/molecule-sec
Half-Life = 0.826 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.916 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec
Half-Life = 31.833 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.000397 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 50.04
Log Koc: 1.699 
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 = -0.316 (BCF = 0.4826)
log Kow used: 1.34 (estimated)
Volatilization from Water:
Henry LC: 4.77E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.411E+004 hours (588 days)
Half-Life from Model Lake : 1.54E+005 hours (6418 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.678 19.3 1000 
Water 34.2 360 1000 
Soil 65.1 720 1000 
Sediment 0.0754 3.24e+003 0 
Persistence Time: 516 hr

Click to predict properties on the Chemicalize site

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