ChemSpider 2D Image | 1-(3-CHLOROBENZOYL)-4-[(1-METHYLPYRROL-2-YL)METHYL]PIPERAZINE | C17H20ClN3O

1-(3-CHLOROBENZOYL)-4-[(1-METHYLPYRROL-2-YL)METHYL]PIPERAZINE

  • Molecular FormulaC17H20ClN3O
  • Average mass317.813 Da
  • Monoisotopic mass317.129486 Da
  • ChemSpider ID723852

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

(3-Chlorophenyl){4-[(1-methyl-1H-pyrrol-2-yl)methyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(3-Chlorophényl){4-[(1-méthyl-1H-pyrrol-2-yl)méthyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
(3-Chlorphenyl){4-[(1-methyl-1H-pyrrol-2-yl)methyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
1-(3-chlorobenzoyl)-4-[(1-methyl-1H-pyrrol-2-yl)methyl]piperazine
1-(3-CHLOROBENZOYL)-4-[(1-METHYLPYRROL-2-YL)METHYL]PIPERAZINE
Methanone, (3-chlorophenyl)[4-[(1-methyl-1H-pyrrol-2-yl)methyl]-1-piperazinyl]- [ACD/Index Name]
(3-Chloro-phenyl)-[4-(1-methyl-1H-pyrrol-2-ylmethyl)-piperazin-1-yl]-methanone
(3-chlorophenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]methanone
(3-chlorophenyl){4-[(1-methyl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}methanone
1-[(3-chlorophenyl)carbonyl]-4-[(1-methyl-1H-pyrrol-2-yl)methyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15364381 [DBID]
BIM-0040416.P001 [DBID]
CBMicro_040534 [DBID]
EU-0007889 [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: 477.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 90.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.16
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 9.27
    ACD/KOC (pH 7.4): 153.90
    Polar Surface Area: 28 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 258.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 9.73E-007 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):  313.6
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -12.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4187
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9812  (months      )
   Biowin4 (Primary Survey Model) :   3.1413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1043
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4439
 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):  0.00013 Pa (9.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  49.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.6106 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.020 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.852E+004
      Log Koc:  4.455 

 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 = 0.642 (BCF = 4.383)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+011  hours   (6.53E+009 days)
    Half-Life from Model Lake :  1.71E+012  hours   (7.124E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.16e-007       0.801        1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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