ChemSpider 2D Image | 4-(4-Isopropylphenyl)-2-phenyl-1(2H)-phthalazinone | C23H20N2O

4-(4-Isopropylphenyl)-2-phenyl-1(2H)-phthalazinone

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID659889

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

1(2H)-Phthalazinone, 4-[4-(1-methylethyl)phenyl]-2-phenyl- [ACD/Index Name]
4-(4-Isopropylphényl)-2-phényl-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-2-phenyl-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-2-phenyl-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-2-phenylphthalazin-1(2H)-one
106536-60-1 [RN]
2-phenyl-4-(4-propan-2-ylphenyl)phthalazin-1-one
2-phenyl-4-[4-(propan-2-yl)phenyl]phthalazin-1(2H)-one
4-(4-Isopropyl-phenyl)-2-phenyl-2H-phthalazin-1-one
4-(4-ISOPROPYLPHENYL)-2-PHENYLPHTHALAZIN-1-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1352/0061060 [DBID]
ZINC00208174 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.2±26.8 °C
    Index of Refraction: 1.624
    Molar Refractivity: 105.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6371.81
    ACD/KOC (pH 5.5): 18394.28
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6371.82
    ACD/KOC (pH 7.4): 18394.30
    Polar Surface Area: 33 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 299.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  0.1945
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.6343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2027
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4268
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 12.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1566 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.352E+005
      Log Koc:  5.371 

 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 = 3.412 (BCF = 2584)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.173E+005  hours   (2.572E+004 days)
    Half-Life from Model Lake : 6.734E+006  hours   (2.806E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.125           10.6         1000       
   Water     7.44            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  34.7            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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