ChemSpider 2D Image | 2,3,5-Trichloro-6-isopropoxy-1,4-benzoquinone | C9H7Cl3O3

2,3,5-Trichloro-6-isopropoxy-1,4-benzoquinone

  • Molecular FormulaC9H7Cl3O3
  • Average mass269.509 Da
  • Monoisotopic mass267.946075 Da
  • ChemSpider ID9498124

More details:

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

2,3,5-Trichlor-6-isopropoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3,5-Trichloro-6-isopropoxy-1,4-benzoquinone [ACD/IUPAC Name]
2,3,5-Trichloro-6-isopropoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trichloro-6-(1-methylethoxy)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 352.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 149.3±26.9 °C
Index of Refraction: 1.544
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.27
ACD/KOC (pH 5.5): 524.67
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.27
ACD/KOC (pH 7.4): 524.67
Polar Surface Area: 43 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 180.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000545 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):  156.7
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  610.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0486
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0304  (months      )
   Biowin4 (Primary Survey Model) :   3.1029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5739
 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):  0.0727 Pa (0.000545 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-005 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4415 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.128704 E-17 cm3/molecule-sec
      Half-Life =     8.904 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+006  hours   (7.614E+004 days)
    Half-Life from Model Lake : 1.993E+007  hours   (8.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00311         14.5         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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