2,2′-azobis(2-amidinopropane) C8H18N6 structure

C8H18N6 structure
Molecular Formula C8H18N6
Average mass 198.269 Da
Density 1.2±0.1 g/cm3
Boiling Point 267.0±50.0 °C at 760 mmHg
Flash Point 115.3±30.1 °C
Molar Refractivity 53.5±0.5 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 46.4±7.0 dyne/cm
Molar Volume 165.2±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 267.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.3±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 165.2±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) = -3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 322.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.81E-005 (Modified Grain method)
Subcooled liquid VP: 0.000599 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): 1e+006
log Kow used: -3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46722 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.21E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.298E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.28 (KowWin est)
Log Kaw used: -12.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0435
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0364 (months )
Biowin4 (Primary Survey Model) : 3.2020 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2133
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1507
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): 0.0799 Pa (0.000599 mm Hg)
Log Koa (Koawin est ): 9.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E-005 
Octanol/air (Koa) model: 0.000261 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00135 
Mackay model : 0.003 
Octanol/air (Koa) model: 0.0204 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.6691 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.008 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 386.9
Log Koc: 2.588 
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: -3.28 (estimated)
Volatilization from Water:
Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.813E+010 hours (2.839E+009 days)
Half-Life from Model Lake : 7.433E+011 hours (3.097E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.41e-007 6.02 1000 
Water 49.5 1.44e+003 1000 
Soil 50.4 2.88e+003 1000 
Sediment 0.0962 1.3e+004 0 
Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site

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