3-Pyridinol C5H5NO structure

C5H5NO structure
Molecular Formula C5H5NO
Average mass 95.099 Da
Density 1.2±0.1 g/cm3
Boiling Point 318.9±0.0 °C at 760 mmHg
Flash Point 146.6±20.4 °C
Molar Refractivity 26.2±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 50.8±3.0 dyne/cm
Molar Volume 81.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 318.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 146.6±20.4 °C
Index of Refraction: 1.560
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 51.85
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 56.22
Polar Surface Area: 33 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 81.1±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) = 0.32
 Log Kow (Exper. database match) = 0.48
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0471 (Modified Grain method)
 MP (exp database): 127.5 deg C
 Subcooled liquid VP: 0.497 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): 4.698e+004
 log Kow used: 0.48 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.33e+004 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24978 mg/L
 Wat Sol (Exper. database match) = 33300.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.34E-010 atm-m3/mole
 Group Method: 7.39E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.48 (exp database)
 Log Kaw used: -7.523 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.003
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6635
 Biowin2 (Non-Linear Model) : 0.7168
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8312 (weeks )
 Biowin4 (Primary Survey Model) : 3.7315 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4928
 Biowin6 (MITI Non-Linear Model): 0.5718
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1762
 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): 66.3 Pa (0.497 mm Hg)
 Log Koa (Koawin est ): 8.003
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.53E-008 
 Octanol/air (Koa) model: 2.47E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.64E-006 
 Mackay model : 3.62E-006 
 Octanol/air (Koa) model: 0.00197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4641 E-12 cm3/molecule-sec
 Half-Life = 1.655 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.856 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.63E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 53.46
 Log Koc: 1.728 

 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: 0.48 (expkow database)

 Volatilization from Water:
 Henry LC: 7.39E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.726E+005 hours (3.219E+004 days)
 Half-Life from Model Lake : 8.429E+006 hours (3.512E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.017 39.7 1000 
 Water 37.5 360 1000 
 Soil 62.4 720 1000 
 Sediment 0.0706 3.24e+003 0 
 Persistence Time: 587 hr




 

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