ChemSpider 2D Image | 4-Hydroxyphthalazine-1-carboxylicacid | C9H6N2O3

4-Hydroxyphthalazine-1-carboxylicacid

  • Molecular FormulaC9H6N2O3
  • Average mass190.156 Da
  • Monoisotopic mass190.037842 Da
  • ChemSpider ID679104

More details:

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

1-Phthalazinecarboxylic acid, 3,4-dihydro-4-oxo- [ACD/Index Name]
3260-44-4 [RN]
4-Hydroxyphthalazine-1-carboxylic acid
4-Hydroxyphthalazine-1-carboxylicacid
4-Oxo-3,4-dihydro-1-phthalazincarbonsäure [German] [ACD/IUPAC Name]
4-Oxo-3,4-dihydro-1-phthalazinecarboxylic acid [ACD/IUPAC Name]
4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid
4-oxo-3H-phthalazine-1-carboxylic acid
Acide 4-oxo-3,4-dihydro-1-phtalazinecarboxylique [French] [ACD/IUPAC Name]
More...

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

BAS 02824402 [DBID]
ChemDiv1_008701 [DBID]
EU-0066644 [DBID]
MFCD00524727 [DBID]
ZERO/005812 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 47.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 121.7±7.0 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  7750
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37600 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -10.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   0.7214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3605
   Biowin6 (MITI Non-Linear Model):   0.2061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6411
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 11.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9360 E-12 cm3/molecule-sec
      Half-Life =     1.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.14
      Log Koc:  1.234 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+009  hours   (1.045E+008 days)
    Half-Life from Model Lake : 2.735E+010  hours   (1.14E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.99e-005       25.8         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

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