ChemSpider 2D Image | (2E)-3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide | C21H25NO2

(2E)-3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID785336
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphényl)-N-[2-(4-méthoxyphényl)éthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-(4-methoxyphenyl)ethyl]-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-ISOPROPYLPHENYL)-N-[2-(4-METHOXYPHENYL)ETHYL]PROP-2-ENAMIDE
(2E)-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(methylethyl)phenyl]prop-2-enamide
(2E)-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(E)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
3-(4-Isopropyl-phenyl)-N-[2-(4-methoxy-phenyl)-ethyl]-acrylamide
461707-14-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11954279 [DBID]
ZINC00475513 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 736.20
    ACD/KOC (pH 5.5): 3924.63
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 736.20
    ACD/KOC (pH 7.4): 3924.63
    Polar Surface Area: 38 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 304.1±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) =  5.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  479.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
        Subcooled liquid VP: 8.79E-008 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):  0.4582
           log Kow used: 5.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.51022 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.15E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.087E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.02  (KowWin est)
      Log Kaw used:  -9.534  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.554
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0450
       Biowin2 (Non-Linear Model)     :   0.9891
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2224  (months      )
       Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1351
       Biowin6 (MITI Non-Linear Model):   0.0493
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8801
     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-005 Pa (8.79E-008 mm Hg)
      Log Koa (Koawin est  ): 14.554
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.256 
           Octanol/air (Koa) model:  87.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.902 
           Mackay model           :  0.953 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  64.7510 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  67.4110 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.904 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): 0.928 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.592E+005
          Log Koc:  5.202 
    
     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 = 3.168 (BCF = 1473)
           log Kow used: 5.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.473E+008  hours   (6.136E+006 days)
        Half-Life from Model Lake : 1.607E+009  hours   (6.694E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              78.33  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.64  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       0.000397        3.44         1000       
       Water     6.09            1.44e+003    1000       
       Soil      74.5            2.88e+003    1000       
       Sediment  19.4            1.3e+004     0          
         Persistence Time: 3.51e+003 hr
    
    
    
    
                        

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