ChemSpider 2D Image | TH9185000 | C8H6N2O

TH9185000

  • Molecular FormulaC8H6N2O
  • Average mass146.146 Da
  • Monoisotopic mass146.048019 Da
  • ChemSpider ID8088

More details:

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

1(2H)-phthalazinone [ACD/Index Name] [ACD/IUPAC Name]
1,2-Dihydro-1-oxophthalazine
119-39-1 [RN]
1-Phtalazinol [French] [ACD/IUPAC Name]
1-phthalazinol [ACD/Index Name] [ACD/IUPAC Name]
1-Phthalazinol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Phthalazinone
204-319-8 [EINECS]
3654 [Beilstein]
Benzo[d]pyridazin-1(2H)one
More...

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

463ZJB0EI2 [DBID]
AIDS009159 [DBID]
AIDS-009159 [DBID]
C14473 [DBID]
CCRIS 4693 [DBID]
CCRIS 4860 [DBID]
CHEBI:34023 [DBID]
EU-0033708 [DBID]
HSDB 4310 [DBID]
NCGC00091321-01 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 423.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 209.9±21.2 °C
Index of Refraction: 1.705
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 108.4±3.0 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) =  1.02
    Log Kow (Exper. database match) =  0.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-007  (Modified Grain method)
    MP  (exp database):  188 deg C
    Subcooled liquid VP: 3.55E-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):  1.804e+004
       log Kow used: 0.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6356.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (exp database)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.7178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.2788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.00473 Pa (3.55E-005 mm Hg)
  Log Koa (Koawin est  ): 7.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000634 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.00124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6570 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.7
      Log Koc:  2.283 

 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: 0.75 (expkow database)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.262E+005  hours   (1.359E+004 days)
    Half-Life from Model Lake : 3.558E+006  hours   (1.483E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0531          22           1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 588 hr

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