PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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


More details:






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
More...

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




                    

Click to predict properties on the Chemicalize site






Advertisement