ChemSpider 2D Image | 2-(4-{4-[(3-Chlorophenyl)amino]-1-phthalazinyl}phenoxy)-N,N-diethylacetamide | C26H25ClN4O2

2-(4-{4-[(3-Chlorophenyl)amino]-1-phthalazinyl}phenoxy)-N,N-diethylacetamide

  • Molecular FormulaC26H25ClN4O2
  • Average mass460.955 Da
  • Monoisotopic mass460.166595 Da
  • ChemSpider ID4916404

More details:

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

2-(4-{4-[(3-Chlorophényl)amino]-1-phtalazinyl}phénoxy)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
2-(4-{4-[(3-Chlorophenyl)amino]-1-phthalazinyl}phenoxy)-N,N-diethylacetamide [ACD/IUPAC Name]
2-(4-{4-[(3-Chlorphenyl)amino]-1-phthalazinyl}phenoxy)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[4-[4-[(3-chlorophenyl)amino]-1-phthalazinyl]phenoxy]-N,N-diethyl- [ACD/Index Name]
2-(4-{4-[(3-chlorophenyl)amino]phthalazin-1-yl}phenoxy)-N,N-diethylacetamide
2-[4-[4-(3-chloroanilino)phthalazin-1-yl]phenoxy]-N,N-diethylacetamide
2-{4-[4-(3-Chloro-phenylamino)-phthalazin-1-yl]-phenoxy}-N,N-diethyl-acetamide
488823-15-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 671.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.8±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 132.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 2961.43
    ACD/KOC (pH 5.5): 10020.07
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3634.16
    ACD/KOC (pH 7.4): 12296.26
    Polar Surface Area: 67 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 364.2±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 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):  0.02956
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -16.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.0745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4602
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 21.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  9.62E+008 
   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 = 170.4491 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 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    :  5.38E+005
      Log Koc:  5.731 

 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 = 3.477 (BCF = 3002)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.482E+014  hours   (3.118E+013 days)
    Half-Life from Model Lake : 8.163E+015  hours   (3.401E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       3.13e-006       1.51         1000       
   Water     2.1             4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  25.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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