ChemSpider 2D Image | N-[4-({4-[4-(2-Propyn-1-yloxy)phenyl]-1-phthalazinyl}amino)phenyl]acetamide | C25H20N4O2

N-[4-({4-[4-(2-Propyn-1-yloxy)phenyl]-1-phthalazinyl}amino)phenyl]acetamide

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID4916408

More details:

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

Acetamide, N-[4-[[4-[4-(2-propyn-1-yloxy)phenyl]-1-phthalazinyl]amino]phenyl]- [ACD/Index Name]
N-[4-({4-[4-(2-Propin-1-yloxy)phenyl]-1-phthalazinyl}amino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({4-[4-(2-Propyn-1-yloxy)phényl]-1-phtalazinyl}amino)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-({4-[4-(2-Propyn-1-yloxy)phenyl]-1-phthalazinyl}amino)phenyl]acetamide [ACD/IUPAC Name]
685131-60-6 [RN]
AC1O4JQD
AGN-PC-0LT4A4
AKOS001697910
CHEMBL1410216
HMS1802J11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0049123 [DBID]
NCGC00100730-01 [DBID]
ZINC02366872 [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: 701.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 377.8±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 204.04
    ACD/KOC (pH 5.5): 1429.53
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.11
    ACD/KOC (pH 7.4): 1962.55
    Polar Surface Area: 76 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 315.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-016  (Modified Grain method)
    Subcooled liquid VP: 5.36E-013 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):  0.4441
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -17.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6614
   Biowin2 (Non-Linear Model)     :   0.5600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.4326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0303
 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):  7.15E-011 Pa (5.36E-013 mm Hg)
  Log Koa (Koawin est  ): 22.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+004 
       Octanol/air (Koa) model:  2.61E+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 = 129.5520 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  2.984E+005
      Log Koc:  5.475 

 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 = 2.714 (BCF = 517.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+016  hours   (7.952E+014 days)
    Half-Life from Model Lake : 2.082E+017  hours   (8.675E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.02e-006       1.98         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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