ChemSpider 2D Image | N,N-Diethyl-4-{4-piperidinylidene[3-(trifluoromethyl)phenyl]methyl}benzamide | C24H27F3N2O

N,N-Diethyl-4-{4-piperidinylidene[3-(trifluoromethyl)phenyl]methyl}benzamide

  • Molecular FormulaC24H27F3N2O
  • Average mass416.479 Da
  • Monoisotopic mass416.207550 Da
  • ChemSpider ID8177541

More details:

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

Benzamide, N,N-diethyl-4-[4-piperidinylidene[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
N,N-Diethyl-4-{4-piperidinyliden[3-(trifluormethyl)phenyl]methyl}benzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{4-piperidinylidene[3-(trifluoromethyl)phenyl]methyl}benzamide [ACD/IUPAC Name]
N,N-Diéthyl-4-{4-pipéridinylidène[3-(trifluorométhyl)phényl]méthyl}benzamide [French] [ACD/IUPAC Name]
N,N-diethyl-4-{piperidin-4-ylidene[3-(trifluoromethyl)phenyl]methyl}benzamide
CHEMBL339898
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL339898/
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 11.48
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 8.37
ACD/KOC (pH 7.4): 26.76
Polar Surface Area: 32 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 358.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  0.1675
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3928
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0706
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9052
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6986 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.585E+006
      Log Koc:  6.555 

 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 = 3.051 (BCF = 1123)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.794E+008  hours   (4.081E+007 days)
    Half-Life from Model Lake : 1.068E+010  hours   (4.452E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       4.83e-005       0.0255       1000       
   Water     3.48            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  12.6            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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