ChemSpider 2D Image | 4-{[4-(4-Ethoxyphenyl)-1-phthalazinyl]amino}-N,N-diethylbenzamide | C27H28N4O2

4-{[4-(4-Ethoxyphenyl)-1-phthalazinyl]amino}-N,N-diethylbenzamide

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID4916399

More details:

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

4-{[4-(4-Éthoxyphényl)-1-phtalazinyl]amino}-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
4-{[4-(4-Ethoxyphenyl)-1-phthalazinyl]amino}-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-{[4-(4-Ethoxyphenyl)-1-phthalazinyl]amino}-N,N-diethylbenzamide [ACD/IUPAC Name]
Benzamide, 4-[[4-(4-ethoxyphenyl)-1-phthalazinyl]amino]-N,N-diethyl- [ACD/Index Name]
4-[[4-(4-ethoxyphenyl)phthalazin-1-yl]amino]-N,N-diethylbenzamide
4-{[4-(4-ethoxyphenyl)phthalazin-1-yl]amino}-N,N-diethylbenzamide
684234-30-8 [RN]

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

EU-0014744 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 665.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.3±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 133.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1875.56
    ACD/KOC (pH 5.5): 7117.71
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2424.78
    ACD/KOC (pH 7.4): 9202.01
    Polar Surface Area: 67 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 370.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.04847
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -16.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6461
   Biowin2 (Non-Linear Model)     :   0.4466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1862
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1375
 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):  2.64E-010 Pa (1.98E-012 mm Hg)
  Log Koa (Koawin est  ): 21.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  1.09E+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 = 202.8519 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  2.35E+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 = 3.400 (BCF = 2512)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+015  hours   (4.452E+013 days)
    Half-Life from Model Lake : 1.166E+016  hours   (4.857E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       3.71e-006       1.27         1000       
   Water     4.82            1.44e+003    1000       
   Soil      66.3            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

    Click to predict properties on the Chemicalize site


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