ChemSpider 2D Image | 4-[(4-{4-[2-(Diethylamino)-2-oxoethoxy]phenyl}-1-phthalazinyl)amino]benzamide | C27H27N5O3

4-[(4-{4-[2-(Diethylamino)-2-oxoethoxy]phenyl}-1-phthalazinyl)amino]benzamide

  • Molecular FormulaC27H27N5O3
  • Average mass469.535 Da
  • Monoisotopic mass469.211395 Da
  • ChemSpider ID2214252

More details:

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

4-[(4-{4-[2-(Diéthylamino)-2-oxoéthoxy]phényl}-1-phtalazinyl)amino]benzamide [French] [ACD/IUPAC Name]
4-[(4-{4-[2-(Diethylamino)-2-oxoethoxy]phenyl}-1-phthalazinyl)amino]benzamid [German] [ACD/IUPAC Name]
4-[(4-{4-[2-(Diethylamino)-2-oxoethoxy]phenyl}-1-phthalazinyl)amino]benzamide [ACD/IUPAC Name]
Benzamide, 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-1-phthalazinyl]amino]- [ACD/Index Name]
4-[(4-{4-[(DIETHYLCARBAMOYL)METHOXY]PHENYL}PHTHALAZIN-1-YL)AMINO]BENZAMIDE
4-[(4-{4-[2-(diethylamino)-2-oxoethoxy]phenyl}phthalazin-1-yl)amino]benzamide
4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzamide
4-[4-(4-Diethylcarbamoylmethoxy-phenyl)-phthalazin-1-ylamino]-benzamide
685132-01-8 [RN]

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

ChemDiv2_004382 [DBID]
ZINC02238941 [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: 737.4±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: 399.8±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 136.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 161.82
    ACD/KOC (pH 5.5): 1264.36
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.32
    ACD/KOC (pH 7.4): 1494.88
    Polar Surface Area: 110 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 370.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-018  (Modified Grain method)
    Subcooled liquid VP: 4.14E-015 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):  1.092
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -19.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8425
   Biowin2 (Non-Linear Model)     :   0.8875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8600  (months      )
   Biowin4 (Primary Survey Model) :   3.5499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6258
 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):  5.52E-013 Pa (4.14E-015 mm Hg)
  Log Koa (Koawin est  ): 22.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+006 
       Octanol/air (Koa) model:  1.37E+010 
   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 = 202.9515 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  1.035E+005
      Log Koc:  5.015 

 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 = 2.015 (BCF = 103.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.572E+017  hours   (3.572E+016 days)
    Half-Life from Model Lake : 9.352E+018  hours   (3.896E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       4.35e-006       1.26         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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