ChemSpider 2D Image | (2E)-3-(4-Isopropylphenyl)-N-[4-(1-piperidinylmethyl)phenyl]acrylamide | C24H30N2O

(2E)-3-(4-Isopropylphenyl)-N-[4-(1-piperidinylmethyl)phenyl]acrylamide

  • Molecular FormulaC24H30N2O
  • Average mass362.508 Da
  • Monoisotopic mass362.235809 Da
  • ChemSpider ID4719259

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Isopropylphenyl)-N-[4-(1-piperidinylmethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-N-[4-(1-piperidinylmethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphényl)-N-[4-(1-pipéridinylméthyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]acrylamide
2-Propenamide, 3-[4-(1-methylethyl)phenyl]-N-[4-(1-piperidinylmethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-ISOPROPYLPHENYL)-N-[4-(PIPERIDIN-1-YLMETHYL)PHENYL]PROP-2-ENAMIDE
(2E)-N-[4-(piperidin-1-ylmethyl)phenyl]-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(2E)-N-{4-[(PIPERIDIN-1-YL)METHYL]PHENYL}-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENAMIDE
(E)-N-[4-(piperidin-1-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
3-(4-Isopropyl-phenyl)-N-(4-piperidin-1-ylmethyl-phenyl)-acrylamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 539.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.8±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 4.75
    ACD/KOC (pH 5.5): 15.06
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 90.16
    ACD/KOC (pH 7.4): 285.83
    Polar Surface Area: 32 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 327.8±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-011  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  0.07723
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6345
   Biowin2 (Non-Linear Model)     :   0.2509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.1736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2124
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5650
 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):  8.59E-007 Pa (6.44E-009 mm Hg)
  Log Koa (Koawin est  ): 16.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6279 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 181.2879 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.708 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.233E+005
      Log Koc:  5.627 

 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 = 3.654 (BCF = 4503)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.967E+009  hours   (2.903E+008 days)
    Half-Life from Model Lake : 7.601E+010  hours   (3.167E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       9.69e-005       1.36         1000       
   Water     3.47            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

    Click to predict properties on the Chemicalize site


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