2-(4-Dimethylaminophenylazo)pyridine C13H14N4 structure

C13H14N4 structure
Molecular Formula C13H14N4
Average mass 226.277 Da
Density 1.1±0.1 g/cm3
Boiling Point 392.8±22.0 °C at 760 mmHg
Flash Point 191.4±22.3 °C
Molar Refractivity 70.1±0.5 cm3
Polarizability 27.8±0.5 10-24cm3
Surface Tension 40.6±7.0 dyne/cm
Molar Volume 208.1±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±22.3 °C
Index of Refraction: 1.589
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.44
ACD/KOC (pH 5.5): 1650.97
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.56
ACD/KOC (pH 7.4): 1666.86
Polar Surface Area: 41 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 208.1±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) = 3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 340.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.05E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000222 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): 26.53
 log Kow used: 3.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3889.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.06E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.545E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.10 (KowWin est)
 Log Kaw used: -7.903 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.003
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0382
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9298 (months )
 Biowin4 (Primary Survey Model) : 3.1617 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0587
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5203
 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): 0.0296 Pa (0.000222 mm Hg)
 Log Koa (Koawin est ): 11.003
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000101 
 Octanol/air (Koa) model: 0.0247 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00365 
 Mackay model : 0.00804 
 Octanol/air (Koa) model: 0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 149.2310 E-12 cm3/molecule-sec
 Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.860 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00585 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 910.3
 Log Koc: 2.959 

 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 = 1.000 (BCF = 10)
 log Kow used: 3.10 (estimated)

 Volatilization from Water:
 Henry LC: 3.06E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.878E+006 hours (1.199E+005 days)
 Half-Life from Model Lake : 3.14E+007 hours (1.308E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 6.64 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.50 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 0.0015 1.72 1000 
 Water 10.4 1.44e+003 1000 
 Soil 89.2 2.88e+003 1000 
 Sediment 0.332 1.3e+004 0 
 Persistence Time: 2.66e+003 hr




 

Click to predict properties on the Chemicalize site