ChemSpider 2D Image | (2E)-3-Phenyl-N-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-2-propen-1-amine | C24H24N2

(2E)-3-Phenyl-N-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-2-propen-1-amine

  • Molecular FormulaC24H24N2
  • Average mass340.461 Da
  • Monoisotopic mass340.193939 Da
  • ChemSpider ID4698257

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-N-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-N-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-2-propen-1-amine [ACD/IUPAC Name]
(2E)-3-Phényl-N-[(2E)-3-phényl-2-propén-1-yl]-N-(3-pyridinylméthyl)-2-propén-1-amine [French] [ACD/IUPAC Name]
3-Pyridinemethanamine, N,N-bis[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
(2E)-3-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-3-ylmethyl)prop-2-en-1-amine
(E)-3-phenyl-N-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)prop-2-en-1-amine
757948-46-2 [RN]
Bis-(3-phenyl-allyl)-pyridin-3-ylmethyl-amine
BIS[(2E)-3-PHENYLPROP-2-EN-1-YL](PYRIDIN-3-YLMETHYL)AMINE
BIS[(2E)-3-PHENYLPROP-2-EN-1-YL][(PYRIDIN-3-YL)METHYL]AMINE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 517.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 153.89
    ACD/KOC (pH 5.5): 532.75
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2660.16
    ACD/KOC (pH 7.4): 9209.35
    Polar Surface Area: 16 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 310.0±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.79E-007 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):  57.25
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4818
   Biowin2 (Non-Linear Model)     :   0.1102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0218  (months      )
   Biowin4 (Primary Survey Model) :   3.0596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2361
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7468
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  63.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4443 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.6443 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+007
      Log Koc:  7.109 

 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 = 3.267 (BCF = 1849)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.123E+007  hours   (3.384E+006 days)
    Half-Life from Model Lake : 8.861E+008  hours   (3.692E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000233        0.762        1000       
   Water     5.58            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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