ChemSpider 2D Image | 4-(2-{(2Z)-2-[4-(Allyloxy)-3-methoxybenzylidene]hydrazino}-2-oxoethyl)morpholin-4-ium | C17H24N3O4

4-(2-{(2Z)-2-[4-(Allyloxy)-3-methoxybenzylidene]hydrazino}-2-oxoethyl)morpholin-4-ium

  • Molecular FormulaC17H24N3O4
  • Average mass334.390 Da
  • Monoisotopic mass334.176147 Da
  • ChemSpider ID5658282

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-(2-{(2Z)-2-[4-(Allyloxy)-3-methoxybenzyliden]hydrazino}-2-oxoethyl)morpholin-4-ium [German] [ACD/IUPAC Name]
4-(2-{(2Z)-2-[4-(Allyloxy)-3-methoxybenzylidene]hydrazino}-2-oxoethyl)morpholin-4-ium [ACD/IUPAC Name]
4-(2-{(2Z)-2-[4-(Allyloxy)-3-méthoxybenzylidène]hydrazino}-2-oxoéthyl)morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[2-[(2Z)-2-[[3-methoxy-4-(2-propen-1-yloxy)phenyl]methylene]hydrazinyl]-2-oxoethyl]- [ACD/Index Name]

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

ZINC04714690 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.61
ACD/KOC (pH 5.5): 179.83
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 212.59
Polar Surface Area: 74 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.77E-008 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):  2438
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38195 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -13.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3000
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0827  (months      )
   Biowin4 (Primary Survey Model) :   3.2232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1214
 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):  7.69E-006 Pa (5.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.7313 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1327
      Log Koc:  3.123 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+012  hours   (5.923E+010 days)
    Half-Life from Model Lake : 1.551E+013  hours   (6.462E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.85e-007       1.06         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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