ChemSpider 2D Image | 3-Methyl-N-(2-phenylethyl)-2-butanamine | C13H21N

3-Methyl-N-(2-phenylethyl)-2-butanamine

  • Molecular FormulaC13H21N
  • Average mass191.313 Da
  • Monoisotopic mass191.167404 Da
  • ChemSpider ID2731826

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

3-Methyl-N-(2-phenylethyl)-2-butanamin [German] [ACD/IUPAC Name]
3-Methyl-N-(2-phenylethyl)-2-butanamine [ACD/IUPAC Name]
3-Méthyl-N-(2-phényléthyl)-2-butanamine [French] [ACD/IUPAC Name]
3-Methyl-N-(2-phenylethyl)butan-2-amine
Benzeneethanamine, N-(1,2-dimethylpropyl)- [ACD/Index Name]
(1,2-dimethylpropyl)(2-phenylethyl)amine
(2R)-3-methyl-N-(2-phenylethyl)butan-2-amine
(3-methylbutan-2-yl)(2-phenylethyl)amine
160254-20-6 [RN]
3-methyl-N-phenethylbutan-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-823/41252326 [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: 267.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 106.4±10.9 °C
    Index of Refraction: 1.495
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.62
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.71
    Polar Surface Area: 12 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 30.9±3.0 dyne/cm
    Molar Volume: 214.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0166  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  398.6
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -3.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1110
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0882
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 7.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  4.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7576 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8644
      Log Koc:  3.937 

 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 = 2.088 (BCF = 122.5)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.6  hours   (6.15 days)
    Half-Life from Model Lake :       1726  hours   (71.92 days)

 Removal In Wastewater Treatment:
    Total removal:              16.30  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.83  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           2.45         1000       
   Water     17.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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