ChemSpider 2D Image | 2-[(4-Chlorophenyl)amino]-1,4-naphthoquinone | C16H10ClNO2

2-[(4-Chlorophenyl)amino]-1,4-naphthoquinone

  • Molecular FormulaC16H10ClNO2
  • Average mass283.709 Da
  • Monoisotopic mass283.040009 Da
  • ChemSpider ID245635

More details:

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

1,4-Naphthalenedione, 2-[(4-chlorophenyl)amino]- [ACD/Index Name]
2-((4-Chlorophenyl)amino)naphthalene-1,4-dione
2-[(4-Chlorophenyl)amino]-1,4-naphthoquinone [ACD/IUPAC Name]
2-[(4-Chlorophényl)amino]-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-[(4-chlorophenyl)amino]naphthalene-1,4-dione
2-[(4-Chlorphenyl)amino]-1,4-naphthochinon [German] [ACD/IUPAC Name]
3144-89-6 [RN]
1, 4-Naphthalenedione, 2-[ (4-chlorophenyl)amino]-
1, 4-Naphthoquinone, 2- (p-chloroanilino)-
1,4-NAPHTHALENEDIONE,2-[(4-CHLOROPHENYL)AMINO]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 56050 [DBID]
NSC129080 [DBID]
ZINC00077289 [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: 446.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.5±28.7 °C
    Index of Refraction: 1.708
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.64
    ACD/KOC (pH 5.5): 2246.35
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.64
    ACD/KOC (pH 7.4): 2246.35
    Polar Surface Area: 46 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 197.4±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  6.934
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2100
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1857  (months      )
   Biowin4 (Primary Survey Model) :   3.1202  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0240
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4648
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 13.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  14.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5912 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.4
      Log Koc:  2.357 

 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 = 1.474 (BCF = 29.76)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.859E+008  hours   (1.191E+007 days)
    Half-Life from Model Lake : 3.118E+009  hours   (1.299E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       2.73e-005       12.1         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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