ChemSpider 2D Image | 3-Phenyl-N-(1-phenylethyl)-1-propanamine | C17H21N

3-Phenyl-N-(1-phenylethyl)-1-propanamine

  • Molecular FormulaC17H21N
  • Average mass239.355 Da
  • Monoisotopic mass239.167404 Da
  • ChemSpider ID7991924

More details:

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

3-Phenyl-N-(1-phenylethyl)-1-propanamin [German] [ACD/IUPAC Name]
3-Phenyl-N-(1-phenylethyl)-1-propanamine [ACD/IUPAC Name]
3-Phényl-N-(1-phényléthyl)-1-propanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, N-(1-phenylethyl)- [ACD/Index Name]
(1-phenylethyl)(3-phenylpropyl)amine
148717-48-0 [RN]
199614-29-4 [RN]
Benzenepropanamine, N-[(1R)-1-phenylethyl]- [ACD/Index Name]
Benzenepropanamine,N-(1-phenylethyl)-
MFCD03210879
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 353.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 161.6±14.2 °C
Index of Refraction: 1.556
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.11
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 24.39
Polar Surface Area: 12 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 242.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  29.89
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.447E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -4.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0983
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3791
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 9.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.0763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9262 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+005
      Log Koc:  5.086 

 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 = 2.875 (BCF = 749.8)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3568  hours   (148.7 days)
    Half-Life from Model Lake : 3.905E+004  hours   (1627 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.56  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       0.0883          2.47         1000       
   Water     14.2            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  14.6            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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