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ChemSpider 2D Image | N-Methyl-N-(2-phenylethyl)-2-propanamine | C12H19N

N-Methyl-N-(2-phenylethyl)-2-propanamine

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID19164098

More details:

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

Benzeneethanamine, N-methyl-N-(1-methylethyl)- [ACD/Index Name]
N-Methyl-N-(2-phenylethyl)-2-propanamin [German] [ACD/IUPAC Name]
N-Methyl-N-(2-phenylethyl)-2-propanamine [ACD/IUPAC Name]
N-Méthyl-N-(2-phényléthyl)-2-propanamine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.0 g/cm3
Boiling Point: 241.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 47.8±0.0 kJ/mol
Flash Point: 91.1±0.0 °C
Index of Refraction: 1.504
Molar Refractivity: 58.0±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.58
Polar Surface Area: 3 Å2
Polarizability: 23.0±0.0 10-24cm3
Surface Tension: 32.0±0.0 dyne/cm
Molar Volume: 195.9±0.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.056  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1842
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -3.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6406
   Biowin2 (Non-Linear Model)     :   0.6558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0852
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9981
 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):  7.11 Pa (0.0533 mm Hg)
  Log Koa (Koawin est  ): 6.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-007 
       Octanol/air (Koa) model:  7.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  5.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3193 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3521
      Log Koc:  3.547 

 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 = 1.551 (BCF = 35.58)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      114.3  hours   (4.764 days)
    Half-Life from Model Lake :       1359  hours   (56.62 days)

 Removal In Wastewater Treatment:
    Total removal:               5.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           2.51         1000       
   Water     19.7            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.376           8.1e+003     0          
     Persistence Time: 987 hr

Click to predict properties on the Chemicalize site


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