tetrahydropyridine C5H9N structure

C5H9N structure
Molecular Formula C5H9N
Average mass 83.132 Da
Density 0.9±0.1 g/cm3
Boiling Point 144.5±10.0 °C at 760 mmHg
Flash Point 39.3±14.4 °C
Molar Refractivity 26.0±0.3 cm3
Polarizability 10.3±0.5 10-24cm3
Surface Tension 30.1±3.0 dyne/cm
Molar Volume 95.8±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 144.5±10.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 39.3±14.4 °C
Index of Refraction: 1.455
Molar Refractivity: 26.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.81
Polar Surface Area: 12 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 95.8±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) = 0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 130.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): -23.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.938e+005
 log Kow used: 0.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.8282e+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 : 2.67E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.418E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.97 (KowWin est)
 Log Kaw used: -2.962 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.932
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8618
 Biowin2 (Non-Linear Model) : 0.9497
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0399 (weeks )
 Biowin4 (Primary Survey Model) : 3.7711 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5697
 Biowin6 (MITI Non-Linear Model): 0.6474
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5063
 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): 1.19E+003 Pa (8.89 mm Hg)
 Log Koa (Koawin est ): 3.932
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.53E-009 
 Octanol/air (Koa) model: 2.1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.14E-008 
 Mackay model : 2.02E-007 
 Octanol/air (Koa) model: 1.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 110.0859 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.166 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 1.47E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.39
 Log Koc: 1.970 

 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: 0.97 (estimated)

 Volatilization from Water:
 Henry LC: 2.67E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 20.92 hours
 Half-Life from Model Lake : 304.7 hours (12.7 days)

 Removal In Wastewater Treatment:
 Total removal: 3.31 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 1.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.421 2.13 1000 
 Water 45.2 360 1000 
 Soil 54.3 720 1000 
 Sediment 0.0901 3.24e+003 0 
 Persistence Time: 307 hr




 

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