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Search term: MF = 'C_{20}H_{13}N_{3}O_{3}'
ChemSpider 2D Image | 1-(4-Nitrophenoxy)-4-phenylphthalazine | C20H13N3O3

1-(4-Nitrophenoxy)-4-phenylphthalazine

  • Molecular FormulaC20H13N3O3
  • Average mass343.336 Da
  • Monoisotopic mass343.095703 Da
  • ChemSpider ID4912381

More details:

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

1-(4-Nitrophénoxy)-4-phénylphtalazine [French] [ACD/IUPAC Name]
1-(4-Nitrophenoxy)-4-phenylphthalazin [German] [ACD/IUPAC Name]
1-(4-Nitrophenoxy)-4-phenylphthalazine [ACD/IUPAC Name]
1-(4-Nitro-phenoxy)-4-phenyl-phthalazine
Phthalazine, 1-(4-nitrophenoxy)-4-phenyl- [ACD/Index Name]
1-nitro-4-(4-phenylphthalazinyloxy)benzene
333776-20-8 [RN]
AC1O47J3
AGN-PC-0LT1X4
AKOS000664829
More...

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

BAS 01026156 [DBID]
ZINC00142780 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 297.4±27.3 °C
    Index of Refraction: 1.684
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1768.91
    ACD/KOC (pH 5.5): 7348.70
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1770.24
    ACD/KOC (pH 7.4): 7354.23
    Polar Surface Area: 81 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 257.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-012  (Modified Grain method)
    Subcooled liquid VP: 9.78E-010 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):  0.241
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5390
   Biowin2 (Non-Linear Model)     :   0.4187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2347  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1948
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2224
 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):  1.3E-007 Pa (9.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7252 E-12 cm3/molecule-sec
      Half-Life =     1.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.403E+005
      Log Koc:  5.147 

 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 = 2.961 (BCF = 913.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+007  hours   (2.675E+006 days)
    Half-Life from Model Lake : 7.003E+008  hours   (2.918E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0697          38.2         1000       
   Water     7.43            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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