ChemSpider 2D Image | 4-[(4-Chlorophenyl)carbamoyl]-1-[(2E)-3-phenyl-2-propen-1-yl]piperazin-1-ium | C20H23ClN3O

4-[(4-Chlorophenyl)carbamoyl]-1-[(2E)-3-phenyl-2-propen-1-yl]piperazin-1-ium

  • Molecular FormulaC20H23ClN3O
  • Average mass356.869 Da
  • Monoisotopic mass356.152405 Da
  • ChemSpider ID4613857

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-[(4-Chlorophenyl)carbamoyl]-1-[(2E)-3-phenyl-2-propen-1-yl]piperazin-1-ium [ACD/IUPAC Name]
4-[(4-Chlorophényl)carbamoyl]-1-[(2E)-3-phényl-2-propén-1-yl]pipérazin-1-ium [French] [ACD/IUPAC Name]
4-[(4-Chlorphenyl)carbamoyl]-1-[(2E)-3-phenyl-2-propen-1-yl]piperazin-1-ium [German] [ACD/IUPAC Name]
Piperazinium, 4-[[(4-chlorophenyl)amino]carbonyl]-1-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]

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

ZINC00695287 [DBID]

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

Density:
Boiling Point: 569.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 50.42
ACD/KOC (pH 5.5): 297.09
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 463.02
ACD/KOC (pH 7.4): 2728.51
Polar Surface Area: 37 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  1.843
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3185
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9734  (months      )
   Biowin4 (Primary Survey Model) :   2.8859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2106
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8828
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 16.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  6.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.1626 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.7626 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.194E+004
      Log Koc:  4.792 

 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 = 2.448 (BCF = 280.3)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.98E+010  hours   (3.741E+009 days)
    Half-Life from Model Lake : 9.796E+011  hours   (4.082E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       2.95e-006       1.07         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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