ChemSpider 2D Image | (2E)-3-(4-Isopropylphenyl)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]acrylamide | C24H27F3N2O

(2E)-3-(4-Isopropylphenyl)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]acrylamide

  • Molecular FormulaC24H27F3N2O
  • Average mass416.479 Da
  • Monoisotopic mass416.207550 Da
  • ChemSpider ID1300949

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Isopropylphenyl)-N-[2-(1-piperidinyl)-5-(trifluormethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphényl)-N-[2-(1-pipéridinyl)-5-(trifluorométhyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]acrylamide
2-Propenamide, 3-[4-(1-methylethyl)phenyl]-N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-ISOPROPYLPHENYL)-N-[2-(PIPERIDIN-1-YL)-5-(TRIFLUOROMETHYL)PHENYL]PROP-2-ENAMIDE
(2E)-3-(4-isopropylphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acrylamide
(2E)-N-[2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(propan-2-yl)phenyl]prop-2-enamide
3-(4-Isopropyl-phenyl)-N-(2-piperidin-1-yl-5-trifluoromethyl-phenyl)-acrylamide

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

ZINC01863229 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27331.30
ACD/KOC (pH 5.5): 51843.98
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27916.19
ACD/KOC (pH 7.4): 52953.43
Polar Surface Area: 32 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 347.2±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.002347
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -8.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0884
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3820  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2734
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4623
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2323 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.8923 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.281 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.247 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.272E+006
      Log Koc:  6.356 

 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 = 4.754 (BCF = 5.671e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+007  hours   (1.232E+006 days)
    Half-Life from Model Lake : 3.226E+008  hours   (1.344E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00309         2.33         1000       
   Water     0.708           4.32e+003    1000       
   Soil      49.5            8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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