ChemSpider 2D Image | [4-(1H-indol-4-yl)piperazino](2-thienyl)methanone | C17H17N3OS

[4-(1H-indol-4-yl)piperazino](2-thienyl)methanone

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID2081311

More details:

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

[4-(1H-Indol-4-yl)-1-piperazinyl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(1H-Indol-4-yl)-1-piperazinyl](2-thienyl)methanone [ACD/IUPAC Name]
[4-(1H-Indol-4-yl)-1-pipérazinyl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(1H-indol-4-yl)piperazino](2-thienyl)methanone
Methanone, [4-(1H-indol-4-yl)-1-piperazinyl]-2-thienyl- [ACD/Index Name]
1-(1H-INDOL-4-YL)-4-(2-THIENYLCARBONYL)-PIPERAZINE
256458-54-5 [RN]
4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-indole
MFCD00829516
piperazine,1-(1h-indol-4-yl)-4-(2-thienylcarbonyl)-

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

Maybridge3_000839 [DBID]
ZINC00135883 [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: 564.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 294.9±28.7 °C
Index of Refraction: 1.708
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.27
ACD/KOC (pH 5.5): 490.21
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.31
ACD/KOC (pH 7.4): 490.62
Polar Surface Area: 68 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 231.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.91E-008 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):  108.4
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6042
   Biowin2 (Non-Linear Model)     :   0.2799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2020  (months      )
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0278
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  5.21E-006 Pa (3.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.4758 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.822E+004
      Log Koc:  4.683 

 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 = 1.092 (BCF = 12.36)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.592E+012  hours   (6.633E+010 days)
    Half-Life from Model Lake : 1.737E+013  hours   (7.236E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       1.29e-007       1.01         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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