ChemSpider 2D Image | N,N-Diethyl-4-{4-[(3-hydroxyphenyl)amino]-1-phthalazinyl}benzamide | C25H24N4O2

N,N-Diethyl-4-{4-[(3-hydroxyphenyl)amino]-1-phthalazinyl}benzamide

  • Molecular FormulaC25H24N4O2
  • Average mass412.484 Da
  • Monoisotopic mass412.189911 Da
  • ChemSpider ID1160774

More details:

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

Benzamide, N,N-diethyl-4-[4-[(3-hydroxyphenyl)amino]-1-phthalazinyl]- [ACD/Index Name]
N,N-Diéthyl-4-{4-[(3-hydroxyphényl)amino]-1-phtalazinyl}benzamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-{4-[(3-hydroxyphenyl)amino]-1-phthalazinyl}benzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{4-[(3-hydroxyphenyl)amino]-1-phthalazinyl}benzamide [ACD/IUPAC Name]
N,N-Diethyl-4-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}benzamide
375829-14-4 [RN]
N,N-diethyl-4-[4-(3-hydroxyanilino)phthalazin-1-yl]benzamide
N,N-Diethyl-4-[4-(3-hydroxy-phenylamino)-phthalazin-1-yl]-benzamide
N,N-diethyl-4-{(4E)-4-[(3-hydroxyphenyl)imino]-3,4-dihydrophthalazin-1-yl}benzamide

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

BAS 02999434 [DBID]
ZINC00891816 [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: 665.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 356.1±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 123.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 630.16
    ACD/KOC (pH 5.5): 3319.17
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 760.78
    ACD/KOC (pH 7.4): 4007.14
    Polar Surface Area: 78 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 328.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-016  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  1.147
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.956E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -19.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.2394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1548  (months      )
   Biowin4 (Primary Survey Model) :   3.3893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2836
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1812
 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):  1.57E-011 Pa (1.18E-013 mm Hg)
  Log Koa (Koawin est  ): 23.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+005 
       Octanol/air (Koa) model:  3.29E+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 = 247.8580 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.9E+005
      Log Koc:  5.462 

 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 = 2.320 (BCF = 208.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.823E+017  hours   (3.26E+016 days)
    Half-Life from Model Lake : 8.534E+018  hours   (3.556E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.12e-007       1.04         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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