ChemSpider 2D Image | 4-[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)-1(2H)-phthalazinone | C24H17ClN4O2

4-[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)-1(2H)-phthalazinone

  • Molecular FormulaC24H17ClN4O2
  • Average mass428.870 Da
  • Monoisotopic mass428.104004 Da
  • ChemSpider ID2699227

More details:

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

1(2H)-Phthalazinone, 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)- [ACD/Index Name]
4-[3-(3-Chlorophényl)-1,2,4-oxadiazol-5-yl]-2-(3,4-diméthylphényl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
4-[3-(3-Chlorphenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
[478045-69-1] [RN]
4-(3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl)-2-(3,4-dimethylphenyl)phthalazin-1(2H)-one
4-[3-(3-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-2-(3,4-dimethyl-phenyl)-2H-phthalazin-1-one
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)-1,2-dihydrophthalazin-1-one
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)phthalazin-1(2H)-one
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)phthalazin-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 669.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.8±34.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 120.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5446.60
    ACD/KOC (pH 5.5): 16440.34
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5446.60
    ACD/KOC (pH 7.4): 16440.34
    Polar Surface Area: 72 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 312.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-013  (Modified Grain method)
    Subcooled liquid VP: 5.03E-011 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):  0.08633
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.302E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4703
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8951  (months      )
   Biowin4 (Primary Survey Model) :   2.9266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3843
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3595
 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):  6.71E-009 Pa (5.03E-011 mm Hg)
  Log Koa (Koawin est  ): 16.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  447 
       Octanol/air (Koa) model:  2.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3065 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 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    :  4.585E+005
      Log Koc:  5.661 

 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 = 3.240 (BCF = 1738)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.458E+009  hours   (1.857E+008 days)
    Half-Life from Model Lake : 4.863E+010  hours   (2.026E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0226          5.1          1000       
   Water     6.23            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


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