N-(5-Amino-2-methyl phenyl)-4-(3-pyridyl)-2-pyrimidineamine C16H15N5 structure

C16H15N5 structure
Molecular Formula C16H15N5
Average mass 277.324 Da
Density 1.3±0.1 g/cm3
Boiling Point 537.3±60.0 °C at 760 mmHg
Flash Point 278.8±32.9 °C
Molar Refractivity 83.6±0.3 cm3
Polarizability 33.1±0.5 10-24cm3
Surface Tension 64.2±3.0 dyne/cm
Molar Volume 219.0±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.8±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 31.80
ACD/KOC (pH 5.5): 399.56
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.99
ACD/KOC (pH 7.4): 452.22
Polar Surface Area: 77 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 219.0±3.0 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) = 1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 461.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 194.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.32E-009 (Modified Grain method)
 Subcooled liquid VP: 2.61E-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): 867.5
 log Kow used: 1.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.91E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.817E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.50 (KowWin est)
 Log Kaw used: -11.490 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0481
 Biowin2 (Non-Linear Model) : 0.0030
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0274 (months )
 Biowin4 (Primary Survey Model) : 3.1436 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3464
 Biowin6 (MITI Non-Linear Model): 0.0009
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3091
 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): 3.48E-005 Pa (2.61E-007 mm Hg)
 Log Koa (Koawin est ): 12.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0862 
 Octanol/air (Koa) model: 2.4 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.757 
 Mackay model : 0.873 
 Octanol/air (Koa) model: 0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.069E+004
 Log Koc: 4.316 

 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 = 0.456 (BCF = 2.856)
 log Kow used: 1.50 (estimated)

 Volatilization from Water:
 Henry LC: 7.91E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.233E+010 hours (5.136E+008 days)
 Half-Life from Model Lake : 1.345E+011 hours (5.603E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 3.9e-006 1.28 1000 
 Water 34.6 1.44e+003 1000 
 Soil 65.3 2.88e+003 1000 
 Sediment 0.0889 1.3e+004 0 
 Persistence Time: 1.49e+003 hr




 

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