4-Octyl-N-(4-octylphenyl)aniline C28H43N structure

C28H43N structure
Molecular Formula C28H43N
Average mass 393.648 Da
Density 0.9±0.1 g/cm3
Boiling Point 509.4±39.0 °C at 760 mmHg
Flash Point 270.0±22.5 °C
Molar Refractivity 130.3±0.3 cm3
Polarizability 51.7±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 419.2±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 509.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 270.0±22.5 °C
Index of Refraction: 1.534
Molar Refractivity: 130.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 11.33
ACD/LogD (pH 5.5): 10.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 12 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 419.2±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) = 11.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 477.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.11E-009 (Modified Grain method)
 Subcooled liquid VP: 9.84E-008 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): 8.093e-007
 log Kow used: 11.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.9366e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.76E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.350E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.26 (KowWin est)
 Log Kaw used: -2.559 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.819
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6526
 Biowin2 (Non-Linear Model) : 0.5874
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6413 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5725 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0685
 Biowin6 (MITI Non-Linear Model): 0.0154
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9315
 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): 1.31E-005 Pa (9.84E-008 mm Hg)
 Log Koa (Koawin est ): 13.819
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.229 
 Octanol/air (Koa) model: 16.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.892 
 Mackay model : 0.948 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 219.0603 E-12 cm3/molecule-sec
 Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.586 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.864E+007
 Log Koc: 7.457 

 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: 11.26 (estimated)

 Volatilization from Water:
 Henry LC: 6.76E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 19.21 hours
 Half-Life from Model Lake : 375.9 hours (15.66 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.0169 1.17 1000 
 Water 1.89 900 1000 
 Soil 28.7 1.8e+003 1000 
 Sediment 69.4 8.1e+003 0 
 Persistence Time: 3.14e+003 hr




 

Click to predict properties on the Chemicalize site