ChemSpider 2D Image | N-Methyl-N-[(2R)-1-phenyl-2-propanyl]-2-propen-1-amine | C13H19N

N-Methyl-N-[(2R)-1-phenyl-2-propanyl]-2-propen-1-amine

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID4450337
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Benzeneethanamine, N,α-dimethyl-N-2-propen-1-yl-, (αR)- [ACD/Index Name]
N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE
N-Methyl-N-[(2R)-1-phenyl-2-propanyl]-2-propen-1-amin [German] [ACD/IUPAC Name]
N-Methyl-N-[(2R)-1-phenyl-2-propanyl]-2-propen-1-amine [ACD/IUPAC Name]
N-Méthyl-N-[(2R)-1-phényl-2-propanyl]-2-propén-1-amine [French] [ACD/IUPAC Name]
Deprenyl [Wiki]
DPK
methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine
methyl[(2R)-1-phenylpropan-2-yl]prop-2-en-1-ylamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 100.9±18.4 °C
Index of Refraction: 1.513
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 55.26
Polar Surface Area: 3 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 207.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0234  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  800.5
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -3.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.6163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0677
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1391
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 6.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  1.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  0.000134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6038 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6804
      Log Koc:  3.833 

 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 = 1.824 (BCF = 66.73)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.5  hours   (4.98 days)
    Half-Life from Model Lake :       1419  hours   (59.13 days)

 Removal In Wastewater Treatment:
    Total removal:               9.25  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.75  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0865          1.81         1000       
   Water     18.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.788           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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