ChemSpider 2D Image | 4-(4-methylphenyl)phthalazin-1-ol | C15H12N2O

4-(4-methylphenyl)phthalazin-1-ol

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID600485

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

1(2H)-Phthalazinone, 4-(4-methylphenyl)- [ACD/Index Name]
1-phthalazinol, 4-(4-methylphenyl)-
4-(4-Méthylphényl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Methylphenyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Methylphenyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Methylphenyl)-1,2-dihydrophthalazin-1-one
4-(4-methylphenyl)phthalazin-1(2H)-one
4-(4-methylphenyl)phthalazin-1-ol
(4-Methylphenyl)-1-(2H)-phthalazinone
[51334-85-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005129 [DBID]
ZINC00058278 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 163.24
    ACD/KOC (pH 5.5): 1335.20
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.23
    ACD/KOC (pH 7.4): 1335.16
    Polar Surface Area: 41 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 194.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  256.7
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.5574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 10.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.00764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6586 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 1.139 (BCF = 13.78)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.663E+006  hours   (1.943E+005 days)
    Half-Life from Model Lake : 5.087E+007  hours   (2.12E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0125          16.4         1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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