N-Butyl-N-ethylaniline C12H19N structure – Flashcards

Flashcard maker : Jose Escobar

Molecular Formula C12H19N
Average mass 177.286 Da
Density 0.9±0.1 g/cm3
Boiling Point 252.6±9.0 °C at 760 mmHg
Flash Point 102.2±11.7 °C
Molar Refractivity 59.1±0.3 cm3
Polarizability 23.4±0.5 10-24cm3
Surface Tension 34.4±3.0 dyne/cm
Molar Volume 193.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 252.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 102.2±11.7 °C
Index of Refraction: 1.523
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 36.19
ACD/KOC (pH 5.5): 227.01
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 365.67
ACD/KOC (pH 7.4): 2293.38
Polar Surface Area: 3 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 193.5±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) = 4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0317 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.7
 log Kow used: 4.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 57.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.66E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.428E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.14 (KowWin est)
 Log Kaw used: -1.964 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.104
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6944
 Biowin2 (Non-Linear Model) : 0.8711
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8729 (weeks )
 Biowin4 (Primary Survey Model) : 3.5779 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3394
 Biowin6 (MITI Non-Linear Model): 0.2545
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8707
 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): 4.09 Pa (0.0307 mm Hg)
 Log Koa (Koawin est ): 6.104
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.33E-007 
 Octanol/air (Koa) model: 3.12E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.65E-005 
 Mackay model : 5.86E-005 
 Octanol/air (Koa) model: 2.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 168.8214 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.760 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.26E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 978.9
 Log Koc: 2.991 

 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 = 2.484 (BCF = 304.8)
 log Kow used: 4.14 (estimated)

 Volatilization from Water:
 Henry LC: 0.000266 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.289 hours
 Half-Life from Model Lake : 158.4 hours (6.602 days)

 Removal In Wastewater Treatment:
 Total removal: 42.40 percent
 Total biodegradation: 0.35 percent
 Total sludge adsorption: 35.05 percent
 Total to Air: 7.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.216 1.52 1000 
 Water 18 360 1000 
 Soil 78.6 720 1000 
 Sediment 3.11 3.24e+003 0 
 Persistence Time: 436 hr




 

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