ChemSpider 2D Image | (2E)-1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-(3-nitrophenyl)-2-propen-1-one | C19H18ClN3O3

(2E)-1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-(3-nitrophenyl)-2-propen-1-one

  • Molecular FormulaC19H18ClN3O3
  • Average mass371.818 Da
  • Monoisotopic mass371.103668 Da
  • ChemSpider ID1147620
  • Double-bond stereo - Double-bond stereo


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

(2E)-1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-(3-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(3-Chlorophényl)-1-pipérazinyl]-3-(3-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(3-Chlorphenyl)-1-piperazinyl]-3-(3-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(3-chlorophenyl)-1-piperazinyl]-3-(3-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
(2E)-1-[4-(3-chlorophenyl)piperazinyl]-3-(3-nitrophenyl)prop-2-en-1-one
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
1-(3-chlorophenyl)-4-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine
1-(3-chlorophenyl)-4-[3-(3-nitrophenyl)acryloyl]piperazine
1-[4-(3-Chloro-phenyl)-piperazin-1-yl]-3-(3-nitro-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0030616.P001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.0±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.82
ACD/KOC (pH 5.5): 2696.41
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.94
ACD/KOC (pH 7.4): 2697.14
Polar Surface Area: 69 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 276.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.344
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.334E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0880
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6923  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3766
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8135
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8531 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.5131 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.748 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.684E+004
      Log Koc:  4.566 

 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 = 2.132 (BCF = 135.5)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.462E+011  hours   (1.859E+010 days)
    Half-Life from Model Lake : 4.868E+012  hours   (2.028E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       3.02e-007       1.44         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr




                    

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