ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(4-chloro-2-nitrophenyl)methanone | C18H18ClN3O3

(4-Benzyl-1-piperazinyl)(4-chloro-2-nitrophenyl)methanone

  • Molecular FormulaC18H18ClN3O3
  • Average mass359.807 Da
  • Monoisotopic mass359.103668 Da
  • ChemSpider ID1134687

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

(4-Benzyl-1-piperazinyl)(4-chlor-2-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(4-chloro-2-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(4-chloro-2-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-2-nitrophenyl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)(4-chloro-2-nitrophenyl)methanone
(4-benzylpiperazin-1-yl)-(4-chloro-2-nitrophenyl)methanone
(4-Benzyl-piperazin-1-yl)-(4-chloro-2-nitro-phenyl)-methanone
1-benzyl-4-(4-chloro-2-nitrobenzoyl)piperazine
349398-86-3 [RN]
4-chloro-2-nitrophenyl 4-benzylpiperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0011788.P001 [DBID]
CBMicro_011796 [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: 526.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 272.0±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 17.15
    ACD/KOC (pH 5.5): 164.01
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 89.20
    ACD/KOC (pH 7.4): 852.82
    Polar Surface Area: 69 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 267.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-010  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  16.67
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2218
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7408  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4090
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4556
 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):  6.04E-006 Pa (4.53E-008 mm Hg)
  Log Koa (Koawin est  ): 16.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  2.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4289 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.745E+004
      Log Koc:  4.573 

 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 = 1.212 (BCF = 16.3)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+012  hours   (6.33E+010 days)
    Half-Life from Model Lake : 1.657E+013  hours   (6.906E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       6.02e-008       2.05         1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


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