ChemSpider 2D Image | MFCD00029208 | C17H12ClNO2

MFCD00029208

  • Molecular FormulaC17H12ClNO2
  • Average mass297.736 Da
  • Monoisotopic mass297.055664 Da
  • ChemSpider ID233654

More details:

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

1,4-Naphthalenedione, 2-chloro-3-((4-methylphenyl)amino)-
1,4-Naphthalenedione, 2-chloro-3-[(4-methylphenyl)amino]- [ACD/Index Name]
2-Chlor-3-[(4-methylphenyl)amino]-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-chloro-3-(4-methylanilino)naphthalene-1,4-dione
2-chloro-3-(4-toluidino)-1,4-dihydronaphthalene-1,4-dione
2-chloro-3-(4-toluidino)naphthoquinone
2-Chloro-3-(p-tolylamino)naphthalene-1,4-dione
2-Chloro-3-[(4-methylphenyl)amino]-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-[(4-méthylphényl)amino]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
3-CHLORO-2-(4-METHYLANILINO)-1,4-NAPHTHOQUINONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS070685 [DBID]
AIDS-070685 [DBID]
MLS000569583 [DBID]
NCIOpen2_007229 [DBID]
NSC102396 [DBID]
SMR000184798 [DBID]
ZINC00162528 [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: 420.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 80.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 552.29
    ACD/KOC (pH 5.5): 3194.84
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 552.29
    ACD/KOC (pH 7.4): 3194.84
    Polar Surface Area: 46 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 57.6±5.0 dyne/cm
    Molar Volume: 218.7±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  2.645
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -9.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3290
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1133  (months      )
   Biowin4 (Primary Survey Model) :   3.0962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0124
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3754
 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):  0.000122 Pa (9.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  33.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8756 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 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): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.8
      Log Koc:  2.584 

 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 = 1.778 (BCF = 59.97)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.73E+008  hours   (1.138E+007 days)
    Half-Life from Model Lake : 2.979E+009  hours   (1.241E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       3.7e-005        4.66         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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