ChemSpider 2D Image | 4-[(Dibutylamino)methyl]aniline | C15H26N2

4-[(Dibutylamino)methyl]aniline

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID1458165

More details:






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

4-[(Dibutylamino)methyl]anilin [German] [ACD/IUPAC Name]
4-[(Dibutylamino)methyl]aniline [ACD/IUPAC Name]
4-[(Dibutylamino)méthyl]aniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-amino-N,N-dibutyl- [ACD/Index Name]
(4-aminobenzyl)dibutylamine
4-((dibutylamino)methyl)aniline
4-dibutylaminomethylphenylamine
4-Dibutylaminomethyl-phenylamine
MFCD03848229 [MDL number]
N-(4-aminobenzyl)-N,N-dibutylamine

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

MLS000050356 [DBID]
SMR000077625 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 335.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 148.4±16.1 °C
Index of Refraction: 1.528
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 22.95
Polar Surface Area: 29 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 247.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  174.9
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -6.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4138
   Biowin2 (Non-Linear Model)     :   0.3182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8881  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0468
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5443
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 10.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.00635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.6600 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7320
      Log Koc:  3.865 

 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 = 2.208 (BCF = 161.3)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.573E+005  hours   (6552 days)
    Half-Life from Model Lake : 1.716E+006  hours   (7.149E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0521          1.1          1000       
   Water     19.8            360          1000       
   Soil      78.6            720          1000       
   Sediment  1.57            3.24e+003    0          
     Persistence Time: 598 hr




                    

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