4,4′,4”,4”’-Methanetetrayltetraaniline C25H24N4 structure

C25H24N4 structure
Molecular Formula C25H24N4
Average mass 380.485 Da
Density 1.2±0.1 g/cm3
Boiling Point 639.7±55.0 °C at 760 mmHg
Flash Point 381.8±28.4 °C
Molar Refractivity 120.9±0.3 cm3
Polarizability 47.9±0.5 10-24cm3
Surface Tension 63.8±3.0 dyne/cm
Molar Volume 305.0±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 381.8±28.4 °C
Index of Refraction: 1.723
Molar Refractivity: 120.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 38.71
ACD/KOC (pH 5.5): 341.30
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.65
ACD/KOC (pH 7.4): 1081.32
Polar Surface Area: 104 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 305.0±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) = 3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 609.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 263.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.03E-013 (Modified Grain method)
 Subcooled liquid VP: 4.23E-011 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): 5.363
 log Kow used: 3.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0020543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.88E-020 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.615E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.37 (KowWin est)
 Log Kaw used: -17.700 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.070
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5525
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6064 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7118 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.8515
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.1363
 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): 5.64E-009 Pa (4.23E-011 mm Hg)
 Log Koa (Koawin est ): 21.070
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 532 
 Octanol/air (Koa) model: 2.88E+008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.942E+007
 Log Koc: 7.288 

 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 = 1.894 (BCF = 78.34)
 log Kow used: 3.37 (estimated)

 Volatilization from Water:
 Henry LC: 4.88E-020 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.34E+016 hours (9.751E+014 days)
 Half-Life from Model Lake : 2.553E+017 hours (1.064E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 10.40 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.23 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 3.45e-009 1.28 1000 
 Water 5.15 4.32e+003 1000 
 Soil 94.5 8.64e+003 1000 
 Sediment 0.391 3.89e+004 0 
 Persistence Time: 7.37e+003 hr




 

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