ChemSpider 2D Image | (2E)-3-Phenyl-N-(2-phenylethyl)-2-propen-1-amine | C17H19N

(2E)-3-Phenyl-N-(2-phenylethyl)-2-propen-1-amine

  • Molecular FormulaC17H19N
  • Average mass237.339 Da
  • Monoisotopic mass237.151749 Da
  • ChemSpider ID4839059

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-Phenyl-N-(2-phenylethyl)-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-(2-phenylethyl)-2-propen-1-amine [ACD/IUPAC Name]
(2E)-3-Phényl-N-(2-phényléthyl)-2-propén-1-amine [French] [ACD/IUPAC Name]
Benzeneethanamine, N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
(2E)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
(2-phenylethyl)[(2E)-3-phenylprop-2-en-1-yl]amine
(E)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
(E)-N-Phenethyl-3-phenylprop-2-en-1-amine
869948-64-1 [RN]
benzeneethanamine, N-[(2E)-3-phenyl-2-propenyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42168223 [DBID]
AN-465/42245265 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 386.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 191.4±14.2 °C
    Index of Refraction: 1.598
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.82
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 12.80
    Polar Surface Area: 12 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 232.9±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  62.73
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.658E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0992
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2786
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 9.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5973 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.1973 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.876 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.36E+005
      Log Koc:  5.134 

 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 = 2.595 (BCF = 393.2)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8592  hours   (358 days)
    Half-Life from Model Lake : 9.386E+004  hours   (3911 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0476          1.22         1000       
   Water     15.9            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  7.19            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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