ChemSpider 2D Image | 7-Hydroxyphthalazino[2,3-b]phthalazine-5,12(7H,14H)-dione | C16H12N2O3

7-Hydroxyphthalazino[2,3-b]phthalazine-5,12(7H,14H)-dione

  • Molecular FormulaC16H12N2O3
  • Average mass280.278 Da
  • Monoisotopic mass280.084778 Da
  • ChemSpider ID2342044

More details:






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

7-Hydroxyphtalazino[2,3-b]phtalazine-5,12(7H,14H)-dione [French] [ACD/IUPAC Name]
7-Hydroxyphthalazino[2,3-b]phthalazin-5,12(7H,14H)-dion [German] [ACD/IUPAC Name]
7-Hydroxyphthalazino[2,3-b]phthalazine-5,12(7H,14H)-dione [ACD/IUPAC Name]
Phthalazino(2,3-b)phthalazine-5,12(7H,14H)-dione, 7-hydroxy-
Phthalazino[2,3-b]phthalazine-5,12(7H,14H)-dione, 7-hydroxy- [ACD/Index Name]
54648-83-8 [RN]
7-HYDROXY-5,7,12,14-TETRAHYDRO-6,13-DIAZATETRACENE-5,12-DIONE
7-HYDROXY-7,14-DIHYDRO-6,13-DIAZATETRACENE-5,12-DIONE
7-Hydroxydiftalone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 500.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 256.2±32.9 °C
Index of Refraction: 1.764
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 79.12
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 79.11
Polar Surface Area: 61 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 84.4±5.0 dyne/cm
Molar Volume: 182.5±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):  507.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  5036
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20545 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.616E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -12.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.5365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0397
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2312
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 13.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  5.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4421 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.03
      Log Koc:  1.869 

 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:  4.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+011  hours   (9.199E+009 days)
    Half-Life from Model Lake : 2.408E+012  hours   (1.003E+011 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       0.000672        4.9          1000       
   Water     44              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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