ChemSpider 2D Image | 3,6-Dichloro-4-[(3E)-4-chloro-3-methyl-3-buten-1-yn-1-yl]-5-hydroxy-1,2-benzoquinone | C11H5Cl3O3

3,6-Dichloro-4-[(3E)-4-chloro-3-methyl-3-buten-1-yn-1-yl]-5-hydroxy-1,2-benzoquinone

  • Molecular FormulaC11H5Cl3O3
  • Average mass291.515 Da
  • Monoisotopic mass289.930420 Da
  • ChemSpider ID4943084

  • Double-bond stereo - Double-bond stereo

More details:

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

3,5-Cyclohexadiene-1,2-dione, 3,6-dichloro-4-[(3E)-4-chloro-3-methyl-3-buten-1-yn-1-yl]-5-hydroxy- [ACD/Index Name]
3,6-Dichlor-4-[(3E)-4-chlor-3-methyl-3-buten-1-in-1-yl]-5-hydroxy-1,2-benzochinon [German] [ACD/IUPAC Name]
3,6-Dichloro-4-[(3E)-4-chloro-3-methyl-3-buten-1-yn-1-yl]-5-hydroxy-1,2-benzoquinone [ACD/IUPAC Name]
3,6-Dichloro-4-[(3E)-4-chloro-3-méthyl-3-butén-1-yn-1-yl]-5-hydroxy-1,2-benzoquinone [French] [ACD/IUPAC Name]
(E)-2,5-Dichloro-3-(4-chloro-3-methyl-3-buten-1-ynyl)-6-hydroxy-2,5-cyclohexadiene-1,4-dione
131651-40-6 [RN]
2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3-(4-chloro-3-methyl-3-buten-1-ynyl)-6-hydroxy-, (E)-
Mycenon

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

Density: 1.6±0.1 g/cm3
Boiling Point: 213.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 82.7±27.3 °C
Index of Refraction: 1.625
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 62.36
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 54 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 180.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 6.24E-008 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):  52.04
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4333
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1954  (months      )
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0159
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7718
 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):  8.32E-006 Pa (6.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  3.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9652 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182226 E-17 cm3/molecule-sec
      Half-Life =     6.289 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.948 (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 = 1.484 (BCF = 30.46)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.544E+008  hours   (3.56E+007 days)
    Half-Life from Model Lake : 9.321E+009  hours   (3.884E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00011         5.39         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement