Found 2751 results

Search term: MF = 'C_{23}H_{26}ClN_{3}O_{2}'
ChemSpider 2D Image | (2E)-N-[4-(4-Butyryl-1-piperazinyl)phenyl]-3-(4-chlorophenyl)acrylamide | C23H26ClN3O2

(2E)-N-[4-(4-Butyryl-1-piperazinyl)phenyl]-3-(4-chlorophenyl)acrylamide

  • Molecular FormulaC23H26ClN3O2
  • Average mass411.924 Da
  • Monoisotopic mass411.171356 Da
  • ChemSpider ID4747557

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[4-(4-Butyryl-1-piperazinyl)phenyl]-3-(4-chlorophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[4-(4-Butyryl-1-pipérazinyl)phényl]-3-(4-chlorophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-[4-(4-Butyryl-1-piperazinyl)phenyl]-3-(4-chlorphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[4-(4-Butyrylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)acrylamide
2-Propenamide, 3-(4-chlorophenyl)-N-[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
N-[4-(4-Butyryl-piperazin-1-yl)-phenyl]-3-(4-chloro-phenyl)-acrylamide

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

ZINC04120698 [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: 669.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.5±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 359.61
ACD/KOC (pH 5.5): 2311.45
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.88
ACD/KOC (pH 7.4): 2448.13
Polar Surface Area: 53 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 330.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  1.095
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5841
   Biowin2 (Non-Linear Model)     :   0.1549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7190  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0825
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1949
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  2.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.1999 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 272.8599 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.502 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.224 Min (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 =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.569E+005
      Log Koc:  5.196 

 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 = 2.341 (BCF = 219.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.797E+011  hours   (2.415E+010 days)
    Half-Life from Model Lake : 6.324E+012  hours   (2.635E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       4.92e-005       0.917        1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.55            3.89e+004    0          
     Persistence Time: 8.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement