Found 83 results

Search term: MF = 'C_{24}H_{22}ClNO'

ChemSpider 2D Image | (2E)-3-(2-Chlorophenyl)-N-(2-ethyl-6-methylphenyl)-2-phenylacrylamide | C24H22ClNO

(2E)-3-(2-Chlorophenyl)-N-(2-ethyl-6-methylphenyl)-2-phenylacrylamide

  • Molecular FormulaC24H22ClNO
  • Average mass375.891 Da
  • Monoisotopic mass375.138977 Da
  • ChemSpider ID1841718
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2-Chlorophenyl)-N-(2-ethyl-6-methylphenyl)-2-phenylacrylamide [ACD/IUPAC Name]
(2E)-3-(2-Chlorophényl)-N-(2-éthyl-6-méthylphényl)-2-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Chlorphenyl)-N-(2-ethyl-6-methylphenyl)-2-phenylacrylamid [German] [ACD/IUPAC Name]
Benzeneacetamide, α-[(2-chlorophenyl)methylene]-N-(2-ethyl-6-methylphenyl)-, (αE)- [ACD/Index Name]
(2E)-3-(2-chlorophenyl)-N-(2-ethyl-6-methylphenyl)-2-phenylprop-2-enamide
(E)-3-(2-chlorophenyl)-N-(2-ethyl-6-methylphenyl)-2-phenylprop-2-enamide
3-(2-Chloro-phenyl)-N-(2-ethyl-6-methyl-phenyl)-2-phenyl-acrylamide
733788-05-1 [RN]

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

ZINC03350100 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48412.23
ACD/KOC (pH 5.5): 78533.82
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48418.56
ACD/KOC (pH 7.4): 78544.08
Polar Surface Area: 29 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 314.5±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.03547
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8337
   Biowin2 (Non-Linear Model)     :   0.7858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9800  (months      )
   Biowin4 (Primary Survey Model) :   3.2133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1824
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7077
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4839 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.973E+005
      Log Koc:  5.999 

 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 = 3.885 (BCF = 7665)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+008  hours   (6.048E+006 days)
    Half-Life from Model Lake : 1.584E+009  hours   (6.598E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.00501         0.769        1000       
   Water     2.87            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 4.28e+003 hr




                    

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