ChemSpider 2D Image | 2-Methyl-2-propanyl (3E)-3-{[6-(4-morpholinyl)-3-pyridazinyl]hydrazono}butanoate | C16H25N5O3

2-Methyl-2-propanyl (3E)-3-{[6-(4-morpholinyl)-3-pyridazinyl]hydrazono}butanoate

  • Molecular FormulaC16H25N5O3
  • Average mass335.401 Da
  • Monoisotopic mass335.195740 Da
  • ChemSpider ID7845245

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-{[6-(4-Morpholinyl)-3-pyridazinyl]hydrazono}butanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3E)-3-{[6-(4-morpholinyl)-3-pyridazinyl]hydrazono}butanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3E)-3-{[6-(4-morpholinyl)-3-pyridazinyl]hydrazono}butanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-[2-[6-(4-morpholinyl)-3-pyridazinyl]hydrazinylidene]-, 1,1-dimethylethyl ester, (3E)- [ACD/Index Name]
1-(6-MORPHOLINO-3-PYRIDAZINYL)-2-(1-(BOC-)-2-PROPYLIDENE)HYDRAZINE
3-(2-(6-Morpholino-3-pyridazinyl)hydrazinylidene)butyric acid tert-butyl ester
69579-13-1 [RN]
BUTANOIC ACID, 3-((6-(4-MORPHOLINYL)-3-PYRIDAZINYL)HYDRAZONO)-, 1,1-DIMETHYL ETH
Butanoic acid, 3-((6-(4-morpholinyl)-3-pyridazinyl)hydrazono)-, 1,1-dimethyl ethyl ester
Butyric acid, 3-(2-(6-morpholino-3-pyridazinyl)hydrazinylidene)-, tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0833936 [DBID]
GYKI 11679 [DBID]
GYKI-11679 [DBID]
RGH-5526 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.4±32.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 90.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 6.65
    ACD/KOC (pH 5.5): 81.02
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 37.74
    ACD/KOC (pH 7.4): 459.80
    Polar Surface Area: 89 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 274.9±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-007 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):  42.25
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60050 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0255
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1226  (months      )
   Biowin4 (Primary Survey Model) :   3.1416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1887
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6216
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1665 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.7
      Log Koc:  2.085 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.459E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.052  years  
  Kb Half-Life at pH 7:     150.519  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.332 (BCF = 21.49)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+011  hours   (1.541E+010 days)
    Half-Life from Model Lake : 4.034E+012  hours   (1.681E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       8.87e-008       2.46         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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