ChemSpider 2D Image | 4-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]phenol | C19H24N6O

4-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]phenol

  • Molecular FormulaC19H24N6O
  • Average mass352.434 Da
  • Monoisotopic mass352.201172 Da
  • ChemSpider ID20120599

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]phenol [ACD/IUPAC Name]
4-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}méthyl]phénol [French] [ACD/IUPAC Name]
4-[(E)-{[2,6-Di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazono}methyl]phenol
Benzaldehyde, 4-hydroxy-, 2-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)hydrazone [ACD/Index Name]
(E)-4-((2-(2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl)hydrazono)methyl)phenol
345615-87-4 [RN]
4-[(2,6-Di-pyrrolidin-1-yl-pyrimidin-4-yl)-hydrazonomethyl]-phenol
4-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]phenol
4-hydroxybenzaldehyde (2,6-di-1-pyrrolidinyl-4-pyrimidinyl)hydrazone

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 325.0±34.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 4.62
    ACD/KOC (pH 5.5): 27.19
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 157.29
    ACD/KOC (pH 7.4): 925.91
    Polar Surface Area: 77 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 262.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-009 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):  18.49
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.176E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2850
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9671  (months      )
   Biowin4 (Primary Survey Model) :   2.8029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2527
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6371
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0485 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.506E+005
      Log Koc:  5.178 

 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 = 2.086 (BCF = 122)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.793E+010  hours   (3.664E+009 days)
    Half-Life from Model Lake : 9.593E+011  hours   (3.997E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.27e-005       1.1          1000       
   Water     9               1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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