Found 5409 results

Search term: MF = 'C_{25}H_{23}N_{3}O_{4}'
ChemSpider 2D Image | 2-(2-{4-[(2E)-3-(2-Furyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | C25H23N3O4

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

  • Molecular FormulaC25H23N3O4
  • Average mass429.468 Da
  • Monoisotopic mass429.168854 Da
  • ChemSpider ID4662083

  • 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)-3-(2-furanyl)-1-oxo-2-propen-1-yl]-1-piperazinyl]ethyl]- [ACD/Index Name]
2-(2-{4-[(2E)-3-(2-Furyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-{4-[(2E)-3-(2-Furyl)-2-propenoyl]-1-pipérazinyl}éthyl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-{4-[(2E)-3-(2-Furyl)-2-propenoyl]-1-piperazinyl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-{4-[(2E)-3-(2-Furyl)prop-2-enoyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
(E)-2-(2-(4-(3-(furan-2-yl)acryloyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
112632-96-9 [RN]
2-(2-{4-[(2E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
2-{2-[4-(3-Furan-2-yl-acryloyl)-piperazin-1-yl]-ethyl}-benzo[de]isoquinoline-1,3-dione
More...

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

AF-399/37305041 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 672.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.7±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 120.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 32.32
    ACD/KOC (pH 5.5): 323.72
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.57
    ACD/KOC (pH 7.4): 786.95
    Polar Surface Area: 74 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 321.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-016  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  1.639
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -18.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.0678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9411  (months      )
   Biowin4 (Primary Survey Model) :   3.1455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0010
 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):  7.67E-011 Pa (5.75E-013 mm Hg)
  Log Koa (Koawin est  ): 20.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+004 
       Octanol/air (Koa) model:  8.59E+007 
   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 = 208.2984 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 210.9584 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.608 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]
   Reaction With Nitrate Radicals May Be Important!
   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 = 1.083 (BCF = 12.11)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.311E+016  hours   (3.463E+015 days)
    Half-Life from Model Lake : 9.066E+017  hours   (3.778E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       3.1e-007        1.18         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement