ChemSpider 2D Image | 4,4'-{6-[(2E)-2-(4-Isopropylbenzylidene)hydrazino]-2,4-pyrimidinediyl}dimorpholine | C22H30N6O2

4,4'-{6-[(2E)-2-(4-Isopropylbenzylidene)hydrazino]-2,4-pyrimidinediyl}dimorpholine

  • Molecular FormulaC22H30N6O2
  • Average mass410.513 Da
  • Monoisotopic mass410.243011 Da
  • ChemSpider ID7860757

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-{6-[(2E)-2-(4-Isopropylbenzyliden)hydrazino]-2,4-pyrimidindiyl}dimorpholin [German] [ACD/IUPAC Name]
4,4'-{6-[(2E)-2-(4-Isopropylbenzylidene)hydrazino]-2,4-pyrimidinediyl}dimorpholine [ACD/IUPAC Name]
4,4'-{6-[(2E)-2-(4-Isopropylbenzylidène)hydrazino]-2,4-pyrimidinediyl}dimorpholine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(1-methylethyl)-, 2-(2,6-di-4-morpholinyl-4-pyrimidinyl)hydrazone [ACD/Index Name]
2,6-DIMORPHOLIN-4-YL-N-[(4-PROPAN-2-YLPHENYL)METHYLIDENEAMINO]PYRIMIDIN-4-AMINE
2,6-dimorpholin-4-yl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrimidin-4-amine
303781-66-0 [RN]
4-[4-(MORPHOLIN-4-YL)-6-[(E)-2-{[4-(PROPAN-2-YL)PHENYL]METHYLIDENE}HYDRAZIN-1-YL]PYRIMIDIN-2-YL]MORPHOLINE
4-{4-[(E)-2-[(4-ISOPROPYLPHENYL)METHYLIDENE]HYDRAZIN-1-YL]-6-(MORPHOLIN-4-YL)PYRIMIDIN-2-YL}MORPHOLINE
4-isopropylbenzaldehyde (2,6-di-4-morpholinyl-4-pyrimidinyl)hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-900/15051011 [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: 625.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.0±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 2.74
    ACD/KOC (pH 5.5): 14.14
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 12.60
    ACD/KOC (pH 7.4): 65.02
    Polar Surface Area: 75 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 324.1±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-011  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  6.653
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.548E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4985
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5914  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4957
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4728
 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):  8.04E-007 Pa (6.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.8526 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.764 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4625
      Log Koc:  3.665 

 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 = 1.642 (BCF = 43.87)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.518E+010  hours   (2.716E+009 days)
    Half-Life from Model Lake :  7.11E+011  hours   (2.963E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       8.23e-006       0.726        1000       
   Water     6.6             4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.6e+003 hr

    Click to predict properties on the Chemicalize site


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