2,3-Dihydropyridine C5H7N structure

C5H7N structure
Molecular Formula C5H7N
Average mass 81.116 Da
Density 0.9±0.1 g/cm3
Boiling Point 142.7±23.0 °C at 760 mmHg
Flash Point 31.2±23.4 °C
Molar Refractivity 26.1±0.5 cm3
Polarizability 10.3±0.5 10-24cm3
Surface Tension 33.1±7.0 dyne/cm
Molar Volume 88.6±7.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 142.7±23.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 31.2±23.4 °C
Index of Refraction: 1.501
Molar Refractivity: 26.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.02
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 98.89
Polar Surface Area: 12 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 33.1±7.0 dyne/cm
Molar Volume: 88.6±7.0 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) = 2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 111.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 22.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1310
 log Kow used: 2.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1733.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.40E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.866E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.34 (KowWin est)
 Log Kaw used: -0.745 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.085
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7089
 Biowin2 (Non-Linear Model) : 0.8649
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0199 (weeks )
 Biowin4 (Primary Survey Model) : 3.7307 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5351
 Biowin6 (MITI Non-Linear Model): 0.6421
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4885
 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): 2.87E+003 Pa (21.5 mm Hg)
 Log Koa (Koawin est ): 3.085
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.05E-009 
 Octanol/air (Koa) model: 2.99E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.78E-008 
 Mackay model : 8.37E-008 
 Octanol/air (Koa) model: 2.39E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.6376 E-12 cm3/molecule-sec
 Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.117 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 6.08E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 165.5
 Log Koc: 2.219 

 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 = 1.101 (BCF = 12.61)
 log Kow used: 2.34 (estimated)

 Volatilization from Water:
 Henry LC: 0.0044 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.039 hours
 Half-Life from Model Lake : 86.85 hours (3.619 days)

 Removal In Wastewater Treatment:
 Total removal: 64.01 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.44 percent
 Total to Air: 62.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.08 1.04 1000 
 Water 60.4 360 1000 
 Soil 38.1 720 1000 
 Sediment 0.33 3.24e+003 0 
 Persistence Time: 105 hr




 

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