ChemSpider 2D Image | N-[(1E)-1-Chloro-3-oxo-1-phenyl-3-(1-piperidinyl)-1-propen-2-yl]benzamide | C21H21ClN2O2

N-[(1E)-1-Chloro-3-oxo-1-phenyl-3-(1-piperidinyl)-1-propen-2-yl]benzamide

  • Molecular FormulaC21H21ClN2O2
  • Average mass368.857 Da
  • Monoisotopic mass368.129150 Da
  • ChemSpider ID2271903

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(E)-2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl]- [ACD/Index Name]
N-[(1E)-1-Chlor-3-oxo-1-phenyl-3-(1-piperidinyl)-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1E)-1-Chloro-3-oxo-1-phenyl-3-(1-piperidinyl)-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1E)-1-Chloro-3-oxo-1-phényl-3-(1-pipéridinyl)-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(1E)-1-chloro-3-oxo-1-phenyl-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide
300669-68-5 [RN]
AT 61
At61
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-
Benzamide, N-[2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl]-
More...

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

AIDS000412 [DBID]
AIDS-000412 [DBID]
AT-61 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.2±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.46
ACD/KOC (pH 5.5): 1703.62
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.35
ACD/KOC (pH 7.4): 1673.14
Polar Surface Area: 49 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 296.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.6443
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.185E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1370
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1464  (months      )
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0499
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4323
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  49.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6211 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.411E+004
      Log Koc:  4.974 

 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 = 2.788 (BCF = 613.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.729E+008  hours   (1.137E+007 days)
    Half-Life from Model Lake : 2.977E+009  hours   (1.241E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0141          5.65         1000       
   Water     8.03            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  8.5             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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