N,N’-Di-sec-butyl-1,4-benzenediamine C14H24N2 structure

C14H24N2 structure
Molecular Formula C14H24N2
Average mass 220.354 Da
Density 1.0±0.1 g/cm3
Boiling Point 343.2±25.0 °C at 760 mmHg
Flash Point 192.6±14.9 °C
Molar Refractivity 73.2±0.3 cm3
Polarizability 29.0±0.5 10-24cm3
Surface Tension 35.9±3.0 dyne/cm
Molar Volume 228.1±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 343.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 192.6±14.9 °C
Index of Refraction: 1.555
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 7.53
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 15.19
ACD/KOC (pH 7.4): 106.56
Polar Surface Area: 24 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 228.1±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) = 3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 304.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 76.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00156 (Modified Grain method)
 MP (exp database): 18 deg C
 BP (exp database): 98 @ 0.2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 34.93
 log Kow used: 3.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 32.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.78E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.295E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.50 (KowWin est)
 Log Kaw used: -6.138 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.638
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1751
 Biowin2 (Non-Linear Model) : 0.0192
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4423 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3131 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2268
 Biowin6 (MITI Non-Linear Model): 0.0062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6993
 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): 0.208 Pa (0.00156 mm Hg)
 Log Koa (Koawin est ): 9.638
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.44E-005 
 Octanol/air (Koa) model: 0.00107 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000521 
 Mackay model : 0.00115 
 Octanol/air (Koa) model: 0.0786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 117.2377 E-12 cm3/molecule-sec
 Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.095 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4639
 Log Koc: 3.666 

 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 = 1.997 (BCF = 99.42)
 log Kow used: 3.50 (estimated)

 Volatilization from Water:
 Henry LC: 1.78E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.883E+004 hours (2035 days)
 Half-Life from Model Lake : 5.328E+005 hours (2.22E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 13.03 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.85 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 0.0553 2.19 1000 
 Water 15.4 900 1000 
 Soil 83.5 1.8e+003 1000 
 Sediment 1.11 8.1e+003 0 
 Persistence Time: 1.29e+003 hr




 

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