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Search term: MF = 'C_{23}H_{22}ClN_{3}O'
ChemSpider 2D Image | (2E)-3-(1-sec-Butyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoacrylamide | C23H22ClN3O

(2E)-3-(1-sec-Butyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoacrylamide

  • Molecular FormulaC23H22ClN3O
  • Average mass391.893 Da
  • Monoisotopic mass391.145142 Da
  • ChemSpider ID4752201

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1-sec-Butyl-1H-indol-3-yl)-N-(5-chlor-2-methylphenyl)-2-cyanacrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1-sec-Butyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoacrylamide [ACD/IUPAC Name]
(2E)-3-(1-sec-Butyl-1H-indol-3-yl)-N-(5-chloro-2-méthylphényl)-2-cyanoacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(1-methylpropyl)-1H-indol-3-yl]-, (2E)- [ACD/Index Name]
(2E)-3-[1-(butan-2-yl)-1H-indol-3-yl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
(2E)-N-(5-CHLORO-2-METHYLPHENYL)-2-CYANO-3-[1-(SEC-BUTYL)INDOL-3-YL]PROP-2-ENAMIDE
(E)-3-(1-butan-2-ylindol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
3-(1-sec-Butyl-1H-indol-3-yl)-N-(5-chloro-2-methyl-phenyl)-2-cyano-acrylamide
688014-54-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 114.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.49
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13020.05
    ACD/KOC (pH 5.5): 30677.99
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13014.30
    ACD/KOC (pH 7.4): 30664.45
    Polar Surface Area: 58 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 333.4±7.0 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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  0.01326
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9504
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9151  (months      )
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1364
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6418
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  2.95E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4418 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.875E+005
      Log Koc:  5.459 

 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 = 3.942 (BCF = 8750)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.317E+011  hours   (2.215E+010 days)
    Half-Life from Model Lake :   5.8E+012  hours   (2.417E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       7.08e-005       1.34         1000       
   Water     2.33            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  47.9            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

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