ChemSpider 2D Image | 4-[(Butylamino)methyl]-N,N-diethylaniline | C15H26N2

4-[(Butylamino)methyl]-N,N-diethylaniline

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID361643

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(Butylamino)methyl]-N,N-diethylanilin [German] [ACD/IUPAC Name]
4-[(Butylamino)methyl]-N,N-diethylaniline [ACD/IUPAC Name]
4-[(Butylamino)méthyl]-N,N-diéthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, N-butyl-4-(diethylamino)- [ACD/Index Name]
16183-28-1 [RN]
4-(butylaminomethyl)-N,N-diethylaniline
5468-68-8 [RN]
atoms 17 bonds 17
MFCD00444225
N-butyl-N-[4-(diethylamino)benzyl]amine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS110567 [DBID]
AIDS-110567 [DBID]
NSC15014 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 337.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 114.8±11.9 °C
Index of Refraction: 1.523
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.99
Polar Surface Area: 15 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 251.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000591 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):  80.88
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -5.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.6013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1888
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8770
 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):  0.0788 Pa (0.000591 mm Hg)
  Log Koa (Koawin est  ): 9.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.0747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.3564 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.371 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5882
      Log Koc:  3.769 

 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 = 2.510 (BCF = 323.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+004  hours   (424.5 days)
    Half-Life from Model Lake : 1.113E+005  hours   (4636 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0366          0.912        1000       
   Water     16.3            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.72            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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