ChemSpider 2D Image | Beta-Phenylmethamphetamine | C16H19N

β-Phenylmethamphetamine

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID174060

More details:






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

1,1-Diphenyl-2-methylaminopropane
Benzeneethanamine, N,α-dimethyl-β-phenyl- [ACD/Index Name]
N,α-dimethyl-β-phenyl-phenethylamine
N,α-dimethyl-β-phenyl-phenethylamine
N-Methyl-1,1-diphenyl-2-propanamin [German] [ACD/IUPAC Name]
N-Methyl-1,1-diphenyl-2-propanamine [ACD/IUPAC Name]
N-Méthyl-1,1-diphényl-2-propanamine [French] [ACD/IUPAC Name]
N-methyl-N-(1-methyl-2,2-diphenylethyl)amine
β-Phenylmethamphetamine [Wiki]
β-Phenylmethamphetamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 332.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 151.9±11.4 °C
Index of Refraction: 1.553
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.66
Polar Surface Area: 12 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 228.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000194  (Modified Grain method)
    Subcooled liquid VP: 0.00056 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):  297.9
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0891
 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):  0.0747 Pa (0.00056 mm Hg)
  Log Koa (Koawin est  ): 8.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.00904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2618 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.338E+004
      Log Koc:  4.802 

 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 = 2.043 (BCF = 110.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4603  hours   (191.8 days)
    Half-Life from Model Lake : 5.034E+004  hours   (2098 days)

 Removal In Wastewater Treatment:
    Total removal:              14.48  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           2.61         1000       
   Water     17.5            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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