ChemSpider 2D Image | N,N'-{1,4-Phthalazinediylbis[(1E)-2-hydrazinyl-1-ylidene(E)methylylidene-4,1-phenylene]}diacetamide | C26H24N8O2

N,N'-{1,4-Phthalazinediylbis[(1E)-2-hydrazinyl-1-ylidene(E)methylylidene-4,1-phenylene]}diacetamide

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID7843104

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N,N'-[1,4-phthalazinediylbis[(1E)-2-hydrazinyl-1-ylidene(E)methylidyne-4,1-phenylene]]bis- [ACD/Index Name]
N,N'-{1,4-Phtalazinediylbis[(1E)-2-hydrazinyl-1-ylidène(E)méthylylidène-4,1-phénylène]}diacétamide [French] [ACD/IUPAC Name]
N,N'-{1,4-Phthalazindiylbis[(1E)-2-hydrazinyl-1-yliden(E)methylyliden-4,1-phenylen]}diacetamid [German] [ACD/IUPAC Name]
N,N'-{1,4-Phthalazinediylbis[(1E)-2-hydrazinyl-1-ylidene(E)methylylidene-4,1-phenylene]}diacetamide [ACD/IUPAC Name]
27704-13-8 [RN]
N-(4-(2-(4-(2-(4-(Acetylamino)benzylidene)hydrazino)-1-phthalazinyl)carbohydrazonoyl)phenyl)acetamide
N-[4-((1E)-2-{[4-({(1E)-2-[4-(acetylamino)phenyl]-1-azavinyl}amino)phthalazinyl]amino}-2-azavinyl)phenyl]acetamide

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

AIDS126278 [DBID]
AIDS-126278 [DBID]
NSC 103676 [DBID]
NSC103676 [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: 862.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 475.7±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 137.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 322.42
ACD/KOC (pH 5.5): 1492.72
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1164.85
ACD/KOC (pH 7.4): 5393.07
Polar Surface Area: 133 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 367.0±7.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  813.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-020  (Modified Grain method)
    Subcooled liquid VP: 1.35E-016 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):  30.88
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.405E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -21.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9391
   Biowin2 (Non-Linear Model)     :   0.8275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0288  (months      )
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3843
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5378
 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):  1.8E-014 Pa (1.35E-016 mm Hg)
  Log Koa (Koawin est  ): 23.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+008 
       Octanol/air (Koa) model:  9.73E+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 = 105.6527 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 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    :  3.551E+006
      Log Koc:  6.550 

 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 = 0.643 (BCF = 4.397)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.786E+020  hours   (1.577E+019 days)
    Half-Life from Model Lake :  4.13E+021  hours   (1.721E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       5.81e-007       2.43         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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