Found 1 result

Search term: NOKGFCFIINRVRT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4-Phenyl-1-piperazinyl)[4-(1H-pyrrol-1-yl)phenyl]methanone | C21H21N3O

(4-Phenyl-1-piperazinyl)[4-(1H-pyrrol-1-yl)phenyl]methanone

  • Molecular FormulaC21H21N3O
  • Average mass331.411 Da
  • Monoisotopic mass331.168457 Da
  • ChemSpider ID1214902

More details:

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

(4-Phenyl-1-piperazinyl)[4-(1H-pyrrol-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Phenyl-1-piperazinyl)[4-(1H-pyrrol-1-yl)phenyl]methanone [ACD/IUPAC Name]
(4-Phényl-1-pipérazinyl)[4-(1H-pyrrol-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-phenyl-1-piperazinyl)[4-(1H-pyrrol-1-yl)phenyl]- [ACD/Index Name]
(4-phenylpiperazin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
(4-phenylpiperazin-1-yl)[4-(1H-pyrrol-1-yl)phenyl]methanone
(4-phenylpiperazino)[4-(1H-pyrrol-1-yl)phenyl]methanone
1-phenyl-4-[4-(1H-pyrrol-1-yl)benzoyl]piperazine
439097-45-7 [RN]
MFCD03012890 [MDL number]

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

ZINC01384318 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.7±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.25
    ACD/KOC (pH 5.5): 1269.39
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 152.60
    ACD/KOC (pH 7.4): 1272.32
    Polar Surface Area: 28 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 286.2±7.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  18.22
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -14.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7227
   Biowin2 (Non-Linear Model)     :   0.6388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1798  (months      )
   Biowin4 (Primary Survey Model) :   3.2919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3091
 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):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 17.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  1.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7884 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.953E+004
      Log Koc:  4.695 

 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 = 1.683 (BCF = 48.21)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+013  hours   (9.98E+011 days)
    Half-Life from Model Lake : 2.613E+014  hours   (1.089E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       4.93e-009       1.04         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement