1(2H)-Pyridinol C5H7NO structure

Flashcard maker : Lily Taylor

C5H7NO structure
Molecular Formula C5H7NO
Average mass 97.115 Da
Density 1.2±0.1 g/cm3
Boiling Point 196.8±23.0 °C at 760 mmHg
Flash Point 112.4±21.3 °C
Molar Refractivity 27.4±0.3 cm3
Polarizability 10.9±0.5 10-24cm3
Surface Tension 53.4±3.0 dyne/cm
Molar Volume 81.1±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 196.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 112.4±21.3 °C
Index of Refraction: 1.592
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.32
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.42
Polar Surface Area: 23 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 53.4±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) = 0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00212 (Modified Grain method)
 Subcooled liquid VP: 0.00244 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): 5.652e+004
 log Kow used: 0.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.7119e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.84E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.793E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.38 (KowWin est)
 Log Kaw used: -5.804 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.184
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7013
 Biowin2 (Non-Linear Model) : 0.8361
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9846 (weeks )
 Biowin4 (Primary Survey Model) : 3.7076 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4677
 Biowin6 (MITI Non-Linear Model): 0.5181
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4220
 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): 0.325 Pa (0.00244 mm Hg)
 Log Koa (Koawin est ): 6.184
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.22E-006 
 Octanol/air (Koa) model: 3.75E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000333 
 Mackay model : 0.000737 
 Octanol/air (Koa) model: 3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 159.8862 E-12 cm3/molecule-sec
 Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.803 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.224 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000535 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 151.3
 Log Koc: 2.180 

 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: 0.38 (estimated)

 Volatilization from Water:
 Henry LC: 3.84E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.503E+004 hours (626.1 days)
 Half-Life from Model Lake : 1.64E+005 hours (6834 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 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 0.145 1.23 1000 
 Water 45.3 360 1000 
 Soil 54.5 720 1000 
 Sediment 0.0848 3.24e+003 0 
 Persistence Time: 372 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member