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Search term: MF = 'C_{17}H_{23}NO'

ChemSpider 2D Image | (2E)-N-Cyclohexyl-N-ethyl-3-phenylacrylamide | C17H23NO

(2E)-N-Cyclohexyl-N-ethyl-3-phenylacrylamide

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID772943
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Cyclohexyl-N-ethyl-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-Cyclohexyl-N-ethyl-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-Cyclohexyl-N-éthyl-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-cyclohexyl-N-ethyl-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-cyclohexyl-N-ethyl-3-phenylprop-2-enamide
(E)-N-cyclohexyl-N-ethyl-3-phenyl-2-propenamide
(E)-N-cyclohexyl-N-ethyl-3-phenylprop-2-enamide
349433-22-3 [RN]
MFCD02860869
N-Cyclohexyl-N-ethyl-3-phenyl-acrylamide

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

ZINC00456532 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 430.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 198.1±11.6 °C
Index of Refraction: 1.551
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.20
ACD/KOC (pH 5.5): 2234.70
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.20
ACD/KOC (pH 7.4): 2234.70
Polar Surface Area: 20 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 249.2±5.0 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-005 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):  4.956
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -6.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9633
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2874
   Biowin6 (MITI Non-Linear Model):   0.1348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7520
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6687 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  62.3287 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.059 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): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6542
      Log Koc:  3.816 

 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 = 2.580 (BCF = 380.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.06E+005  hours   (1.275E+004 days)
    Half-Life from Model Lake : 3.338E+006  hours   (1.391E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0194          3.7          1000       
   Water     11.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  4.88            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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