ChemSpider 2D Image | N'-{(E)-[2-(4-Morpholinyl)-5-nitrophenyl]methylene}pentanehydrazide | C16H22N4O4

N'-{(E)-[2-(4-Morpholinyl)-5-nitrophenyl]methylene}pentanehydrazide

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID7907439
  • Double-bond stereo - Double-bond stereo


More details:






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

N'-{(E)-[2-(4-Morpholinyl)-5-nitrophenyl]methylen}pentanhydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[2-(4-Morpholinyl)-5-nitrophenyl]methylene}pentanehydrazide [ACD/IUPAC Name]
N'-{(E)-[2-(4-Morpholinyl)-5-nitrophényl]méthylène}pentanehydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[2-(Morpholin-4-yl)-5-nitrophenyl]methylene}pentanehydrazide
Pentanoic acid, 2-[(1E)-[2-(4-morpholinyl)-5-nitrophenyl]methylene]hydrazide [ACD/Index Name]
294652-78-1 [RN]
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pentanamide
N'-[5-nitro-2-(4-morpholinyl)benzylidene]pentanohydrazide
N`-[(1E)-[2-(MORPHOLIN-4-YL)-5-NITROPHENYL]METHYLIDENE]PENTANEHYDRAZIDE
N'-{(E)-[2-(morpholin-4-yl)-5-nitrophenyl]methylidene}pentanehydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33118037 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.87
ACD/KOC (pH 5.5): 603.79
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.87
ACD/KOC (pH 7.4): 603.79
Polar Surface Area: 100 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 261.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  66.03
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  682.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -13.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1609
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3111
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7627
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9585 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1164
      Log Koc:  3.066 

 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 = 0.811 (BCF = 6.477)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.406E+011  hours   (1.836E+010 days)
    Half-Life from Model Lake : 4.806E+012  hours   (2.003E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.77e-006       2.31         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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