ChemSpider 2D Image | (2E)-N-(4-Cyclohexylphenyl)-3-(4-isobutylphenyl)acrylamide | C25H31NO

(2E)-N-(4-Cyclohexylphenyl)-3-(4-isobutylphenyl)acrylamide

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID4859547
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(4-Cyclohexylphenyl)-3-(4-isobutylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(4-Cyclohexylphenyl)-3-(4-isobutylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(4-Cyclohexylphényl)-3-(4-isobutylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(4-cyclohexylphenyl)-3-[4-(2-methylpropyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(4-cyclohexylphenyl)-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
301194-06-9 [RN]
JS-1016
MFCD00954813 [MDL number]

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

ZINC02570947 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 547.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 335.4±15.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.12
    ACD/LogD (pH 5.5): 6.63
    ACD/BCF (pH 5.5): 64324.84
    ACD/KOC (pH 5.5): 96253.30
    ACD/LogD (pH 7.4): 6.63
    ACD/BCF (pH 7.4): 64326.04
    ACD/KOC (pH 7.4): 96255.09
    Polar Surface Area: 29 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 338.8±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) =  7.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
        Subcooled liquid VP: 8.8E-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):  0.001048
           log Kow used: 7.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00236 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.55E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.146E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.85  (KowWin est)
      Log Kaw used:  -7.511  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.361
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8949
       Biowin2 (Non-Linear Model)     :   0.8482
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1963  (months      )
       Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1753
       Biowin6 (MITI Non-Linear Model):   0.0086
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7705
     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):  1.17E-006 Pa (8.8E-009 mm Hg)
      Log Koa (Koawin est  ): 15.361
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.56 
           Octanol/air (Koa) model:  564 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.4984 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  92.1584 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.434 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.393 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): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.983E+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 = 3.649 (BCF = 4454)
           log Kow used: 7.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.474E+006  hours   (6.144E+004 days)
        Half-Life from Model Lake : 1.609E+007  hours   (6.702E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.01  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.23  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       0.0206          2.58         1000       
       Water     1.37            1.44e+003    1000       
       Soil      32.2            2.88e+003    1000       
       Sediment  66.4            1.3e+004     0          
         Persistence Time: 4.9e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement