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ChemSpider 2D Image | 2-Chloro-3-(chloromethyl)-1,4-naphthoquinone | C11H6Cl2O2

2-Chloro-3-(chloromethyl)-1,4-naphthoquinone

  • Molecular FormulaC11H6Cl2O2
  • Average mass241.070 Da
  • Monoisotopic mass239.974487 Da
  • ChemSpider ID158339

More details:






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

1,4-Naphthalenedione, 2-chloro-3-(chloromethyl)- [ACD/Index Name]
2-Chlor-3-(chlormethyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-3-(chloromethyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-(chlorométhyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
1,4-NAPHTHALENEDIONE,2-CHLORO-3-(CHLOROMETHYL)-
2-Chloro-3-(chloromethyl)naphthalene-1,4-dione
31489-59-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 348.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 147.2±28.5 °C
Index of Refraction: 1.618
Molar Refractivity: 57.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.80
ACD/KOC (pH 5.5): 778.32
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.80
ACD/KOC (pH 7.4): 778.32
Polar Surface Area: 34 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 163.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-006  (Modified Grain method)
    Subcooled liquid VP: 6E-005 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):  79.45
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4237
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3149
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3327
 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):  0.008 Pa (6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  0.00684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2547 E-12 cm3/molecule-sec
      Half-Life =     3.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.435 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.022522 E-17 cm3/molecule-sec
      Half-Life =    50.882 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.55
      Log Koc:  1.937 

 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 = 0.735 (BCF = 5.431)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+006  hours   (4.844E+004 days)
    Half-Life from Model Lake : 1.268E+007  hours   (5.284E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00609         74.1         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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