ChemSpider 2D Image | (2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(2-thienyl)-2-propen-1-one | C19H22N2OS

(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(2-thienyl)-2-propen-1-one

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID1621819

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(2,3-Diméthylphényl)-1-pipérazinyl]-3-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-(2-thienyl)prop-2-en-1-one
2-Propen-1-one, 1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
(2E)-1-[4-(2,3-dimethylphenyl)piperazinyl]-3-(2-thienyl)prop-2-en-1-one
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
1-(2,3-dimethylphenyl)-4-[3-(2-thienyl)acryloyl]piperazine
1-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-3-thiophen-2-yl-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41927291 [DBID]
MLS000626956 [DBID]
SMR000272077 [DBID]
ZINC00376445 [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: 555.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.30
    ACD/KOC (pH 5.5): 2040.43
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 299.05
    ACD/KOC (pH 7.4): 2059.31
    Polar Surface Area: 52 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 274.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-007 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):  2.545
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.275E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   3.1571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0062
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7499
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.8004 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.4604 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.973 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.686 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): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.924E+004
      Log Koc:  4.466 

 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 = 2.480 (BCF = 302.3)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+009  hours   (7.679E+007 days)
    Half-Life from Model Lake : 2.011E+010  hours   (8.377E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       1.43e-005       0.931        1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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