2-Pyridine ethanol C7H9NO structure

C7H9NO structure
Molecular Formula C7H9NO
Average mass 123.152 Da
Density 1.1±0.1 g/cm3
Boiling Point 240.6±0.0 °C at 760 mmHg
Flash Point 92.8±0.0 °C
Molar Refractivity 35.4±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 46.3±3.0 dyne/cm
Molar Volume 113.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 240.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.540
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.02
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.05
Polar Surface Area: 33 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 113.0±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) = 0.38
 Log Kow (Exper. database match) = 0.12
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0093 (Mean VP of Antoine & Grain methods)
 MP (exp database): -7.8 deg C
 BP (exp database): 116 @ 9 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: 0.12 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.78E-010 atm-m3/mole
 Group Method: 1.47E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.12 (exp database)
 Log Kaw used: -7.811 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.931
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7477
 Biowin2 (Non-Linear Model) : 0.7886
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7980 (weeks )
 Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5000
 Biowin6 (MITI Non-Linear Model): 0.5744
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1324
 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): 1.16 Pa (0.00872 mm Hg)
 Log Koa (Koawin est ): 7.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.58E-006 
 Octanol/air (Koa) model: 2.09E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.32E-005 
 Mackay model : 0.000206 
 Octanol/air (Koa) model: 0.00167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2291 E-12 cm3/molecule-sec
 Half-Life = 1.717 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.605 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.89
 Log Koc: 1.461 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.12 (expkow database)

 Volatilization from Water:
 Henry LC: 1.47E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.42E+006 hours (1.842E+005 days)
 Half-Life from Model Lake : 4.822E+007 hours (2.009E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.00343 41.2 1000 
 Water 38.3 360 1000 
 Soil 61.6 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 583 hr




 

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