ChemSpider 2D Image | 1,5-Dichloro-9,10-diethynyl-9,10-dihydro-9,10-anthracenediol | C18H10Cl2O2

1,5-Dichloro-9,10-diethynyl-9,10-dihydro-9,10-anthracenediol

  • Molecular FormulaC18H10Cl2O2
  • Average mass329.177 Da
  • Monoisotopic mass328.005798 Da
  • ChemSpider ID4415736

More details:

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

1,5-Dichlor-9,10-diethinyl-9,10-dihydro-9,10-anthracendiol [German] [ACD/IUPAC Name]
1,5-Dichloro-9,10-diethynyl-9,10-dihydro-9,10-anthracenediol [ACD/IUPAC Name]
1,5-Dichloro-9,10-diéthynyl-9,10-dihydro-9,10-anthracènediol [French] [ACD/IUPAC Name]
9,10-Anthracenediol, 1,5-dichloro-9,10-diethynyl-9,10-dihydro- [ACD/Index Name]
1,5-dichloro-trans-9,10-diethynyl-9,10-dihydroanthracene-9,10-diol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 511.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.721
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.67
ACD/KOC (pH 5.5): 3188.06
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 549.23
ACD/KOC (pH 7.4): 3179.75
Polar Surface Area: 40 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 216.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 7.06E-009 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):  10.21
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2108 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Benzyl Alcohols
       Vinyl/Allyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0708
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6677  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0815
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7562
 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):  9.41E-007 Pa (7.06E-009 mm Hg)
  Log Koa (Koawin est  ): 11.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8959 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.296830 E-17 cm3/molecule-sec
      Half-Life =     3.861 Days (at 7E11 mol/cm3)
      Half-Life =     92.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.1
      Log Koc:  2.896 

 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 = 1.922 (BCF = 83.56)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.779E+006  hours   (3.658E+005 days)
    Half-Life from Model Lake : 9.577E+007  hours   (3.99E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0141          2.45         1000       
   Water     6.44            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.546           3.89e+004    0          
     Persistence Time: 5.24e+003 hr

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