ChemSpider 2D Image | 4-[(sec-Butylamino)methyl]-N,N-dimethylaniline | C13H22N2

4-[(sec-Butylamino)methyl]-N,N-dimethylaniline

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID3904339

More details:

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

4-[(sec-Butylamino)methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(sec-Butylamino)methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(sec-Butylamino)méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-(dimethylamino)-N-(1-methylpropyl)- [ACD/Index Name]
4-[(butan-2-ylamino)methyl]-N,N-dimethylaniline
4-{[(butan-2-yl)amino]methyl}-N,N-dimethylaniline
869943-63-5 [RN]
atoms 15 bonds 15
MFCD07405418
N-(sec-butyl)-N-[4-(dimethylamino)benzyl]amine

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 299.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 107.1±11.4 °C
    Index of Refraction: 1.529
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.64
    Polar Surface Area: 15 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 219.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    Subcooled liquid VP: 0.00435 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):  908.4
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4606.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.828E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5979
   Biowin2 (Non-Linear Model)     :   0.2623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0243
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9087
 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):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 8.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.8908 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.852 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1383
      Log Koc:  3.141 

 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 = 1.697 (BCF = 49.74)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+004  hours   (700.9 days)
    Half-Life from Model Lake : 1.836E+005  hours   (7651 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0362          0.862        1000       
   Water     18.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement