ChemSpider 2D Image | 6,7-Dichloro-5,8-phthalazinedione | C8H2Cl2N2O2

6,7-Dichloro-5,8-phthalazinedione

  • Molecular FormulaC8H2Cl2N2O2
  • Average mass229.020 Da
  • Monoisotopic mass227.949326 Da
  • ChemSpider ID131466

More details:

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

102072-85-5 [RN]
5,8-Phthalazinedione, 6,7-dichloro- [ACD/Index Name]
6,7-Dichlor-5,8-phthalazindion [German] [ACD/IUPAC Name]
6,7-Dichloro-5,8-phtalazinedione [French] [ACD/IUPAC Name]
6,7-Dichloro-5,8-phthalazinedione [ACD/IUPAC Name]
6,7-dichlorophthalazine-5,8-dione
5,8-PHTHALAZINEDIONE,6,7-DICHLORO-
6,7-dichloro-5,8-dihydrophthalazine-5,8-dione
6,7-Dichloro-phthalazine-5,8-dione
CHEMBL132324
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 398.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.8±27.9 °C
Index of Refraction: 1.646
Molar Refractivity: 48.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 91.57
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 91.57
Polar Surface Area: 60 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 132.7±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  9605
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11834 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 :   5.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -10.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4294
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1679
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  0.0431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6826 E-12 cm3/molecule-sec
      Half-Life =    15.669 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0747 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+009  hours   (6.799E+007 days)
    Half-Life from Model Lake :  1.78E+010  hours   (7.417E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.82e-006       359          1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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