ChemSpider 2D Image | CINNAMOYL TRYPTAMINE | C19H18N2O

CINNAMOYL TRYPTAMINE

  • Molecular FormulaC19H18N2O
  • Average mass290.359 Da
  • Monoisotopic mass290.141907 Da
  • ChemSpider ID719099
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-[2-(1H-Indol-3-yl)ethyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(1H-Indol-3-yl)ethyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[2-(1H-Indol-3-yl)éthyl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
(E,2E)-N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-enimidic acid
212707-61-4 [RN]
2-Propenamide, N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-, (2E)- [ACD/Index Name]
CINNAMOYL TRYPTAMINE
(2E)-N-(2-indol-3-ylethyl)-3-phenylprop-2-enamide
(2E)-N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-phenyl-2-propenamide
More...

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

XY7RW8O14Q [DBID]
UNII:XY7RW8O14Q [DBID]
ZINC00341045 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±30.1 °C
    Index of Refraction: 1.681
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.28
    ACD/KOC (pH 5.5): 935.31
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.28
    ACD/KOC (pH 7.4): 935.31
    Polar Surface Area: 45 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 242.5±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) =  3.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
        Subcooled liquid VP: 1.42E-008 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):  13.02
           log Kow used: 3.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.4573 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.02E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.668E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.55  (KowWin est)
      Log Kaw used:  -12.380  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.930
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0022
       Biowin2 (Non-Linear Model)     :   0.9812
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4504  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0632
       Biowin6 (MITI Non-Linear Model):   0.0321
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7108
     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):  1.89E-006 Pa (1.42E-008 mm Hg)
      Log Koa (Koawin est  ): 15.930
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.58 
           Octanol/air (Koa) model:  2.09E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 232.9321 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 235.5921 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.551 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.784E+005
          Log Koc:  5.445 
    
     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 = 2.032 (BCF = 107.7)
           log Kow used: 3.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.781E+010  hours   (4.075E+009 days)
        Half-Life from Model Lake : 1.067E+012  hours   (4.446E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.22  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    14.03  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       6.8e-006        1.06         1000       
       Water     11.5            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.94            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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