4,4′-Methylenebis(N-sec-butylaniline) C21H30N2 structure

C21H30N2 structure
Molecular Formula C21H30N2
Average mass 310.476 Da
Density 1.0±0.1 g/cm3
Boiling Point 458.2±38.0 °C at 760 mmHg
Flash Point 272.3±18.6 °C
Molar Refractivity 102.5±0.3 cm3
Polarizability 40.6±0.5 10-24cm3
Surface Tension 39.2±3.0 dyne/cm
Molar Volume 307.5±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 272.3±18.6 °C
Index of Refraction: 1.581
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 629.72
ACD/KOC (pH 5.5): 1744.08
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6898.86
ACD/KOC (pH 7.4): 19107.10
Polar Surface Area: 24 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 307.5±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) = 6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 404.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 143.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.09E-007 (Modified Grain method)
 Subcooled liquid VP: 6.47E-006 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): 0.06903
 log Kow used: 6.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.049574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.421E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.08 (KowWin est)
 Log Kaw used: -7.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.270
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1869
 Biowin2 (Non-Linear Model) : 0.0096
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1683 (months )
 Biowin4 (Primary Survey Model) : 3.1145 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5178
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2028
 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): 0.000863 Pa (6.47E-006 mm Hg)
 Log Koa (Koawin est ): 13.270
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00348 
 Octanol/air (Koa) model: 4.57 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.112 
 Mackay model : 0.218 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 152.2258 E-12 cm3/molecule-sec
 Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.843 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.166E+005
 Log Koc: 5.501 

 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 = 3.978 (BCF = 9512)
 log Kow used: 6.08 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.53E+005 hours (2.721E+004 days)
 Half-Life from Model Lake : 7.123E+006 hours (2.968E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 92.47 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.70 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 0.00375 1.69 1000 
 Water 2.32 1.44e+003 1000 
 Soil 46.7 2.88e+003 1000 
 Sediment 51 1.3e+004 0 
 Persistence Time: 5e+003 hr




 

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