ChemSpider 2D Image | 4-({4-[4-(4-Morpholinyl)-3-nitrophenyl]-1-phthalazinyl}amino)phenol | C24H21N5O4

4-({4-[4-(4-Morpholinyl)-3-nitrophenyl]-1-phthalazinyl}amino)phenol

  • Molecular FormulaC24H21N5O4
  • Average mass443.455 Da
  • Monoisotopic mass443.159363 Da
  • ChemSpider ID12939336

More details:

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

4-({4-[4-(4-Morpholinyl)-3-nitrophényl]-1-phtalazinyl}amino)phénol [French] [ACD/IUPAC Name]
4-({4-[4-(4-Morpholinyl)-3-nitrophenyl]-1-phthalazinyl}amino)phenol [German] [ACD/IUPAC Name]
4-({4-[4-(4-Morpholinyl)-3-nitrophenyl]-1-phthalazinyl}amino)phenol [ACD/IUPAC Name]
4-[4-(4-Morpholin-4-yl-3-nitro-phenyl)-phthalazin-1-ylamino]-phenol
Phenol, 4-[[4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinyl]amino]- [ACD/Index Name]
4-((4-(4-morpholino-3-nitrophenyl)phthalazin-1-yl)amino)phenol
4-({4-[4-(morpholin-4-yl)-3-nitrophenyl]phthalazin-1-yl}amino)phenol
799824-86-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 710.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.6±3.0 kJ/mol
    Flash Point: 383.6±32.9 °C
    Index of Refraction: 1.721
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 483.73
    ACD/KOC (pH 5.5): 2639.21
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 672.04
    ACD/KOC (pH 7.4): 3666.65
    Polar Surface Area: 116 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 73.4±3.0 dyne/cm
    Molar Volume: 314.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-017  (Modified Grain method)
    Subcooled liquid VP: 2.21E-014 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):  0.3704
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -18.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4392
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7331  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8023
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4370
 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):  2.95E-012 Pa (2.21E-014 mm Hg)
  Log Koa (Koawin est  ): 22.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+006 
       Octanol/air (Koa) model:  9.46E+009 
   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 = 213.6616 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.978E+005
      Log Koc:  5.296 

 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 = 2.236 (BCF = 172)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+017  hours   (1.253E+016 days)
    Half-Life from Model Lake : 3.281E+018  hours   (1.367E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       6.37e-007       1.2          1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr

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