ChemSpider 2D Image | 4,4'-[1,3-Propanediylbis(oxy-2,1-phenylene-2,1-hydrazinediyl)]bis(5-amino-3H-pyrazol-3-one) | C21H22N10O4

4,4'-[1,3-Propanediylbis(oxy-2,1-phenylene-2,1-hydrazinediyl)]bis(5-amino-3H-pyrazol-3-one)

  • Molecular FormulaC21H22N10O4
  • Average mass478.464 Da
  • Monoisotopic mass478.182556 Da
  • ChemSpider ID8704045

More details:

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

3H-Pyrazol-3-one, 4,4'-[1,3-propanediylbis(oxy-2,1-phenylene-2,1-hydrazinediyl)]bis[5-amino- [ACD/Index Name]
4,4'-[1,3-Propandiylbis(oxy-2,1-phenylen-2,1-hydrazindiyl)]bis(5-amino-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy-2,1-phenylene-2,1-hydrazinediyl)]bis(5-amino-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy-2,1-phénylène-2,1-hydrazinediyl)]bis(5-amino-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 524.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±32.9 °C
Index of Refraction: 1.764
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.65
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.96
Polar Surface Area: 202 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 75.0±7.0 dyne/cm
Molar Volume: 294.9±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) =  -2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-018  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  6.1e+005
       log Kow used: -2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.695E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.09  (KowWin est)
  Log Kaw used:  -22.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0912
   Biowin2 (Non-Linear Model)     :   0.9493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0744  (months      )
   Biowin4 (Primary Survey Model) :   3.3982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4133
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8612
 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):  1.26E-012 Pa (9.46E-015 mm Hg)
  Log Koa (Koawin est  ): 20.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+006 
       Octanol/air (Koa) model:  5.14E+007 
   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 = 274.4079 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.064 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  1.149E+005
      Log Koc:  5.060 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+021  hours   (5.617E+019 days)
    Half-Life from Model Lake : 1.471E+022  hours   (6.128E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.83e-009       0.925        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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