ChemSpider 2D Image | 2-{4-[4-(Benzylamino)-1-phthalazinyl]phenoxy}-N,N-diethylacetamide | C27H28N4O2

2-{4-[4-(Benzylamino)-1-phthalazinyl]phenoxy}-N,N-diethylacetamide

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID2206031

More details:

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

2-{4-[4-(Benzylamino)-1-phtalazinyl]phénoxy}-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
2-{4-[4-(Benzylamino)-1-phthalazinyl]phenoxy}-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-{4-[4-(Benzylamino)-1-phthalazinyl]phenoxy}-N,N-diethylacetamide [ACD/IUPAC Name]
Acetamide, N,N-diethyl-2-[4-[4-[(phenylmethyl)amino]-1-phthalazinyl]phenoxy]- [ACD/Index Name]
2-[4-(4-Benzylamino-phthalazin-1-yl)-phenoxy]-N,N-diethyl-acetamide
2-[4-[4-(benzylamino)phthalazin-1-yl]phenoxy]-N,N-diethylacetamide
2-{4-[4-(benzylamino)phthalazin-1-yl]phenoxy}-N,N-diethylacetamide
489421-47-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 676.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 363.0±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 132.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 615.61
    ACD/KOC (pH 5.5): 2583.24
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1671.33
    ACD/KOC (pH 7.4): 7013.29
    Polar Surface Area: 67 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 366.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.68  (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):  0.2357
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.025E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -16.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7742
   Biowin2 (Non-Linear Model)     :   0.8299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0003  (months      )
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2341
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9425
 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  ): 21.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  2.73E+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 =  69.4993 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 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    :  2.754E+006
      Log Koc:  6.440 

 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 = 2.781 (BCF = 603.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+015  hours   (7.033E+013 days)
    Half-Life from Model Lake : 1.841E+016  hours   (7.673E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       3e-006          3.69         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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