ChemSpider 2D Image | (2E)-N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylacrylamide | C19H17ClN2O

(2E)-N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylacrylamide

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID1536022

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(5-Chlor-1H-indol-3-yl)ethyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[2-(5-Chloro-1H-indol-3-yl)éthyl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
(E)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
775290-37-4 [RN]
N-[2-(5-Chloro-1H-indol-3-yl)-ethyl]-3-phenyl-acrylamide

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

ZINC02440426 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.7±31.5 °C
    Index of Refraction: 1.685
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 460.94
    ACD/KOC (pH 5.5): 2806.99
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 460.94
    ACD/KOC (pH 7.4): 2807.00
    Polar Surface Area: 45 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 254.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-009 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):  2.303
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -12.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8034
   Biowin2 (Non-Linear Model)     :   0.8097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1677  (months      )
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0176
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  1.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3663 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 157.0262 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.817 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.509E+005
      Log Koc:  5.654 

 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 = 2.529 (BCF = 337.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+011  hours   (5.808E+009 days)
    Half-Life from Model Lake : 1.521E+012  hours   (6.336E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       9.73e-006       1.56         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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