Found 3154 results

Search term: MF = 'C_{25}H_{24}N_{4}O_{2}S'
ChemSpider 2D Image | 4-[2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-phenyl-1-piperazinecarbothioamide | C25H24N4O2S

4-[2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-phenyl-1-piperazinecarbothioamide

  • Molecular FormulaC25H24N4O2S
  • Average mass444.549 Da
  • Monoisotopic mass444.161987 Da
  • ChemSpider ID2382343

More details:

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

1-Piperazinecarbothioamide, 4-[2-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)ethyl]-N-phenyl- [ACD/Index Name]
4-[2-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)ethyl]-N-phenyl-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-[2-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)éthyl]-N-phényl-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-[2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-phenyl-1-piperazinecarbothioamide [ACD/IUPAC Name]
112632-96-9 [RN]
304645-31-6 [RN]
4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-N-phenylpiperazine-1-carbothioamide
4-(2-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}ethyl)-N-phenylpiperazine-1-carbothioamide
4-[2-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-piperazine-1-carbothioic acid phenylamide
4-[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-N-phenylpiperazine-1-carbothioamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01259401 [DBID]
MLS000564454 [DBID]
SMR000176753 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 631.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.4±34.3 °C
    Index of Refraction: 1.727
    Molar Refractivity: 129.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 37.05
    ACD/KOC (pH 5.5): 385.91
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.98
    ACD/KOC (pH 7.4): 718.49
    Polar Surface Area: 88 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 325.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.2956
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.2618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9298  (months      )
   Biowin4 (Primary Survey Model) :   3.1287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3005
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0663
 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):  3.4E-011 Pa (2.55E-013 mm Hg)
  Log Koa (Koawin est  ): 18.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+004 
       Octanol/air (Koa) model:  1.5E+006 
   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 = 256.0878 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8003
      Log Koc:  3.903 

 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 = 1.669 (BCF = 46.61)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+014  hours   (1.067E+013 days)
    Half-Life from Model Lake : 2.794E+015  hours   (1.164E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.000194        1            1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.315           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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