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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | 2-(2-{4-[(2E)-3-(2-Thienyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | C25H23N3O3S

2-(2-{4-[(2E)-3-(2-Thienyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID4661811

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-[4-[(2E)-1-oxo-3-(2-thienyl)-2-propen-1-yl]-1-piperazinyl]ethyl]- [ACD/Index Name]
2-(2-{4-[(2E)-3-(2-Thienyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-{4-[(2E)-3-(2-Thiényl)-2-propenoyl]-1-pipérazinyl}éthyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-{4-[(2E)-3-(2-Thienyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-{4-[(2E)-3-(2-Thienyl)prop-2-enoyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
(E)-2-(2-(4-(3-(thiophen-2-yl)acryloyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
112632-96-9 [RN]
2-(2-{4-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
2-{2-[4-(3-Thiophen-2-yl-acryloyl)-piperazin-1-yl]-ethyl}-benzo[de]isoquinoline-1,3-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 698.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.3±3.0 kJ/mol
    Flash Point: 376.2±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 126.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 49.73
    ACD/KOC (pH 5.5): 443.83
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.98
    ACD/KOC (pH 7.4): 1052.99
    Polar Surface Area: 89 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 328.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-017  (Modified Grain method)
    Subcooled liquid VP: 1.17E-013 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):  0.5357
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.448E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -18.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5403
   Biowin2 (Non-Linear Model)     :   0.0547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9056  (months      )
   Biowin4 (Primary Survey Model) :   3.1224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3075
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2406
 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):  1.56E-011 Pa (1.17E-013 mm Hg)
  Log Koa (Koawin est  ): 21.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+005 
       Octanol/air (Koa) model:  4.46E+008 
   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 = 179.1818 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 181.8418 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.706 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.317E+004
      Log Koc:  4.969 

 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 = 1.430 (BCF = 26.92)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+017  hours   (6.493E+015 days)
    Half-Life from Model Lake :   1.7E+018  hours   (7.084E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       7.69e-007       1.36         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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