ChemSpider 2D Image | 2-Chloro-1,4-naphthoquinone | C10H5ClO2

2-Chloro-1,4-naphthoquinone

  • Molecular FormulaC10H5ClO2
  • Average mass192.598 Da
  • Monoisotopic mass191.997803 Da
  • ChemSpider ID13290

More details:

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

1,4-Naphthalenedione, 2-chloro- [ACD/Index Name]
1010-60-2 [RN]
213-776-2 [EINECS]
2-Chlor-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-chloronaphthalene-1,4-dione
"2-CHLORO-1,4-NAPHTHOQUINONE"
(1S,2S)-1,2-Diphenyl-1,2-ethanediamine [ACD/IUPAC Name]
[1010-60-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FOF3PSJ59Z [DBID]
AIDS017893 [DBID]
AIDS-017893 [DBID]
BRN 1867045 [DBID]
C03753 [DBID]
CCRIS 4693 [DBID]
CHEBI:28160 [DBID]
NSC 400597 [DBID]
NSC400597 [DBID]
UNII:FOF3PSJ59Z [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 308.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 129.3±28.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 48.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.94
    ACD/KOC (pH 5.5): 327.70
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.94
    ACD/KOC (pH 7.4): 327.70
    Polar Surface Area: 34 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 135.6±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) =  2.15
    Log Kow (Exper. database match) =  2.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000636 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):  528.3
       log Kow used: 2.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.129 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 :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (exp database)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5581
   Biowin2 (Non-Linear Model)     :   0.0769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4176
 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):  0.0848 Pa (0.000636 mm Hg)
  Log Koa (Koawin est  ): 9.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  0.000824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.0619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9847 E-12 cm3/molecule-sec
      Half-Life =     3.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.003 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): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.54
      Log Koc:  1.424 

 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 = 0.223 (BCF = 1.672)
       log Kow used: 2.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.722E+005  hours   (2.384E+004 days)
    Half-Life from Model Lake : 6.242E+006  hours   (2.601E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.0123          79.8         1000       
   Water     18.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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