2,3-Dihydropyrazine C4H6N2 structure

C4H6N2 structure
Molecular Formula C4H6N2
Average mass 82.104 Da
Density 1.1±0.1 g/cm3
Boiling Point 148.4±23.0 °C at 760 mmHg
Flash Point 34.6±23.4 °C
Molar Refractivity 24.5±0.5 cm3
Polarizability 9.7±0.5 10-24cm3
Surface Tension 39.5±7.0 dyne/cm
Molar Volume 77.2±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 148.4±23.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 34.6±23.4 °C
Index of Refraction: 1.549
Molar Refractivity: 24.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.17
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.09
Polar Surface Area: 25 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 77.2±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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 126.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2902
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2785.3 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.87E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.393E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -2.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.047
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7085
Biowin2 (Non-Linear Model) : 0.8633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0177 (weeks )
Biowin4 (Primary Survey Model) : 3.7293 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5322
Biowin6 (MITI Non-Linear Model): 0.5913
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6750
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): 1.47E+003 Pa (11 mm Hg)
Log Koa (Koawin est ): 4.047
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-009 
Octanol/air (Koa) model: 2.74E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-008 
Mackay model : 1.64E-007 
Octanol/air (Koa) model: 2.19E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0700 E-12 cm3/molecule-sec
Half-Life = 1.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.19E-007 (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 = 0.788 (BCF = 6.133)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 0.000187 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.762 hours
Half-Life from Model Lake : 117 hours (4.876 days)
Removal In Wastewater Treatment:
Total removal: 10.35 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 8.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.59 36.3 1000 
Water 32.5 360 1000 
Soil 60.8 720 1000 
Sediment 0.107 3.24e+003 0 
Persistence Time: 290 hr

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