4,4′-Azobis(4-cyanovaleric acid) C12H16N4O4 structure

C12H16N4O4 structure
Molecular Formula C12H16N4O4
Average mass 280.280 Da
Density 1.2±0.1 g/cm3
Boiling Point 503.6±50.0 °C at 760 mmHg
Flash Point 258.3±30.1 °C
Molar Refractivity 71.9±0.5 cm3
Polarizability 28.5±0.5 10-24cm3
Surface Tension 51.8±7.0 dyne/cm
Molar Volume 227.0±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 258.3±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 71.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 227.0±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) = 1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 473.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.79E-009 (Modified Grain method)
 Subcooled liquid VP: 1.27E-007 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): 241.6
 log Kow used: 1.78 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2750 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3241.8 mg/L
 Wat Sol (Exper. database match) = 2750.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.21E-020 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.732E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.78 (KowWin est)
 Log Kaw used: -18.306 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.086
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7638
 Biowin2 (Non-Linear Model) : 0.1127
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4196 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7244 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6718
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4860
 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): 1.69E-005 Pa (1.27E-007 mm Hg)
 Log Koa (Koawin est ): 20.086
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.177 
 Octanol/air (Koa) model: 2.99E+007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.865 
 Mackay model : 0.934 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.9239 E-12 cm3/molecule-sec
 Half-Life = 1.806 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.667 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 98.52
 Log Koc: 1.994 

 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: 1.78 (estimated)

 Volatilization from Water:
 Henry LC: 1.21E-020 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.101E+016 hours (3.375E+015 days)
 Half-Life from Model Lake : 8.837E+017 hours (3.682E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 2.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 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 1.3e-012 43.3 1000 
 Water 27.3 900 1000 
 Soil 72.6 1.8e+003 1000 
 Sediment 0.0841 8.1e+003 0 
 Persistence Time: 1.31e+003 hr




 

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