ChemSpider 2D Image | 2-Chloro-3-[4-(2-methylbenzoyl)-1-piperazinyl]-1,4-naphthoquinone | C22H19ClN2O3

2-Chloro-3-[4-(2-methylbenzoyl)-1-piperazinyl]-1,4-naphthoquinone

  • Molecular FormulaC22H19ClN2O3
  • Average mass394.851 Da
  • Monoisotopic mass394.108429 Da
  • ChemSpider ID1110606

More details:

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

1,4-Naphthalenedione, 2-chloro-3-[4-(2-methylbenzoyl)-1-piperazinyl]- [ACD/Index Name]
2-Chlor-3-[4-(2-methylbenzoyl)-1-piperazinyl]-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-3-[4-(2-methylbenzoyl)-1-piperazinyl]-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-[4-(2-méthylbenzoyl)-1-pipérazinyl]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Chloro-3-[4-(2-methylbenzoyl)piperazin-1-yl]-1,4-naphthoquinone
2-chloro-3-[4-(2-methylbenzoyl)-1-piperazinyl]naphthoquinone
2-Chloro-3-[4-(2-methyl-benzoyl)-piperazin-1-yl]-[1,4]naphthoquinone
2-chloro-3-[4-(2-methylbenzoyl)piperazin-1-yl]naphthalene-1,4-dione
2-chloro-3-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}naphthalene-1,4-dione
2-chloro-3-{4-[(2-methylphenyl)carbonyl]piperazinyl}naphthalene-1,4-dione
More...

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

A3146/0132985 [DBID]
ZINC01155801 [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: 560.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.8±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 106.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 235.37
    ACD/KOC (pH 5.5): 1733.93
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 235.89
    ACD/KOC (pH 7.4): 1737.77
    Polar Surface Area: 58 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 282.9±5.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  9.053
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.183 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.776E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -15.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5214
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0019
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2204
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  2.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0117 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3004
      Log Koc:  3.478 

 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 = 0.769 (BCF = 5.877)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.246E+014  hours   (1.769E+013 days)
    Half-Life from Model Lake : 4.632E+015  hours   (1.93E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       6.31e-009       2.15         1000       
   Water     6.84            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement