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Search term: MF = 'C_{27}H_{26}N_{4}O_{3}S'
ChemSpider 2D Image | N-(4-Acetylphenyl)-4-[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-1-piperazinecarbothioamide | C27H26N4O3S

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

  • Molecular FormulaC27H26N4O3S
  • Average mass486.585 Da
  • Monoisotopic mass486.172546 Da
  • ChemSpider ID2210028

More details:

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

1-Piperazinecarbothioamide, N-(4-acetylphenyl)-4-[2-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)ethyl]- [ACD/Index Name]
N-(4-Acetylphenyl)-4-[2-(1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)ethyl]-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-(4-Acétylphényl)-4-[2-(1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)éthyl]-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-4-[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]-1-piperazinecarbothioamide [ACD/IUPAC Name]
112632-96-9 [RN]
4-[2-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-piperazine-1-carbothioic acid (4-acetyl-phenyl)-amide
496777-33-4 [RN]
N-(4-acetylphenyl)-4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)piperazine-1-carbothioamide
N-(4-acetylphenyl)-4-(2-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}ethyl)piperazine-1-carbothioamide
N-(4-acetylphenyl)-4-[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]piperazine-1-carbothioamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000577026 [DBID]
SMR000198106 [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: 683.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.3±34.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 139.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 35.05
    ACD/KOC (pH 5.5): 402.98
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.02
    ACD/KOC (pH 7.4): 563.59
    Polar Surface Area: 105 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 356.9±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-018  (Modified Grain method)
    Subcooled liquid VP: 1.49E-014 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):  0.2997
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091184 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 :   8.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -18.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5276
   Biowin2 (Non-Linear Model)     :   0.0201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7924  (months      )
   Biowin4 (Primary Survey Model) :   3.0409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3156
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6605
 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):  1.99E-012 Pa (1.49E-014 mm Hg)
  Log Koa (Koawin est  ): 21.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+006 
       Octanol/air (Koa) model:  3.94E+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 = 252.4184 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  2235
      Log Koc:  3.349 

 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 = 0.583 (BCF = 3.825)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+017  hours   (6.136E+015 days)
    Half-Life from Model Lake : 1.607E+018  hours   (6.694E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       7.43e-006       1.02         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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