ChemSpider 2D Image | 2-[(E)-{[2,6-Di(4-morpholinyl)-4-pyrimidinyl]hydrazono}methyl]phenol | C19H24N6O3

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

  • Molecular FormulaC19H24N6O3
  • Average mass384.432 Da
  • Monoisotopic mass384.190979 Da
  • ChemSpider ID21262053

  • Double-bond stereo - Double-bond stereo

More details:

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

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 349.3±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 11.80
Polar Surface Area: 95 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 275.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-012  (Modified Grain method)
    Subcooled liquid VP: 4.4E-010 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):  231.2
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.367E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -16.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8790  (months      )
   Biowin4 (Primary Survey Model) :   2.7373  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3449
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1516
 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):  5.87E-008 Pa (4.4E-010 mm Hg)
  Log Koa (Koawin est  ): 18.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.1 
       Octanol/air (Koa) model:  7.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.7180 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.896 Min
   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    :  1548
      Log Koc:  3.190 

 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 = 0.921 (BCF = 8.343)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+015  hours   (4.901E+013 days)
    Half-Life from Model Lake : 1.283E+016  hours   (5.346E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2.02e-008       0.73         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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