ChemSpider 2D Image | 4-Butyl-N-[(1Z)-3-(cyclohexylamino)-1-(4-methylphenyl)-3-oxo-1-propen-2-yl]benzamide | C27H34N2O2

4-Butyl-N-[(1Z)-3-(cyclohexylamino)-1-(4-methylphenyl)-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC27H34N2O2
  • Average mass418.571 Da
  • Monoisotopic mass418.262024 Da
  • ChemSpider ID13122141

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Butyl-N-[(1Z)-3-(cyclohexylamino)-1-(4-methylphenyl)-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Butyl-N-[(1Z)-3-(cyclohexylamino)-1-(4-methylphenyl)-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
4-Butyl-N-[(1Z)-3-(cyclohexylamino)-1-(4-méthylphényl)-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butyl-N-[(Z)-1-[(cyclohexylamino)carbonyl]-2-(4-methylphenyl)ethenyl]- [ACD/Index Name]
(2Z)-2-[(4-BUTYLPHENYL)FORMAMIDO]-N-CYCLOHEXYL-3-(4-METHYLPHENYL)PROP-2-ENAMIDE
4-BUTYL-N-[(Z)-3-(CYCLOHEXYLAMINO)-1-(4-METHYLPHENYL)-3-OXOPROP-1-EN-2-YL]BENZAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 673.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 198.9±31.7 °C
Index of Refraction: 1.583
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3180.31
ACD/KOC (pH 5.5): 11185.67
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3179.67
ACD/KOC (pH 7.4): 11183.42
Polar Surface Area: 58 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 377.4±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-015  (Modified Grain method)
    Subcooled liquid VP: 5.57E-012 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):  0.001361
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1863
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0119
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5361
 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):  7.43E-010 Pa (5.57E-012 mm Hg)
  Log Koa (Koawin est  ): 16.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E+003 
       Octanol/air (Koa) model:  9.14E+003 
   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 =  61.5642 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.636E+005
      Log Koc:  5.666 

 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 = 4.395 (BCF = 2.483e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.144E+007  hours   (3.81E+006 days)
    Half-Life from Model Lake : 9.975E+008  hours   (4.156E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0405          3.16         1000       
   Water     1.98            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.8            8.1e+003     0          
     Persistence Time: 3.17e+003 hr

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