ChemSpider 2D Image | 2-Chloro-3-(4-methyl-1-piperazinyl)-1,4-naphthoquinone | C15H15ClN2O2

2-Chloro-3-(4-methyl-1-piperazinyl)-1,4-naphthoquinone

  • Molecular FormulaC15H15ClN2O2
  • Average mass290.745 Da
  • Monoisotopic mass290.082214 Da
  • ChemSpider ID206998

More details:

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

1,4-Naphthalenedione, 2-chloro-3-(4-methyl-1-piperazinyl)- [ACD/Index Name]
2-Chlor-3-(4-methyl-1-piperazinyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-3-(4-methyl-1-piperazinyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-(4-méthyl-1-pipérazinyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-chloro-3-(4-methylpiperazin-1-yl)-1,4-naphthoquinone
2-chloro-3-(4-methylpiperazin-1-yl)-1,4-dihydronaphthalene-1,4-dione
2-chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
2-CHLORO-3-(4-METHYLPIPERAZIN-1-YL)NAPHTHOQUINONE
2-chloro-3-(4-methylpiperazino)-1,4-naphthoquinone
2-chloro-3-(4-methylpiperazino)naphthoquinone
More...

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

NSC40342 [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: 390.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.1±27.9 °C
Index of Refraction: 1.645
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.05
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 24.69
ACD/KOC (pH 7.4): 279.23
Polar Surface Area: 41 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 211.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.51E-006 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):  4429
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28199 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 :   8.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.897E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -12.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1009
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8289  (months      )
   Biowin4 (Primary Survey Model) :   2.7072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0262
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0534
 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):  0.000468 Pa (3.51E-006 mm Hg)
  Log Koa (Koawin est  ): 14.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.4480 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 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): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.2
      Log Koc:  2.483 

 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 = -0.183 (BCF = 0.6555)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+011  hours   (4.894E+009 days)
    Half-Life from Model Lake : 1.281E+012  hours   (5.339E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       8.98e-008       1.44         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement