ChemSpider 2D Image | N'-{(E)-[4-(Diisobutylamino)-3-nitrophenyl]methylene}-2-(4-methoxyphenoxy)acetohydrazide | C24H32N4O5

N'-{(E)-[4-(Diisobutylamino)-3-nitrophenyl]methylene}-2-(4-methoxyphenoxy)acetohydrazide

  • Molecular FormulaC24H32N4O5
  • Average mass456.535 Da
  • Monoisotopic mass456.237274 Da
  • ChemSpider ID7874520

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-(4-methoxyphenoxy)-, 2-[(1E)-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Diisobutylamino)-3-nitrophenyl]methylen}-2-(4-methoxyphenoxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Diisobutylamino)-3-nitrophenyl]methylene}-2-(4-methoxyphenoxy)acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diisobutylamino)-3-nitrophényl]méthylène}-2-(4-méthoxyphénoxy)acétohydrazide [French] [ACD/IUPAC Name]
(4-Methoxy-phenoxy)-acetic acid (4-diisobutylamino-3-nitro-benzylidene)-hydrazide
N-((1E)-2-{4-[bis(2-methylpropyl)amino]-3-nitrophenyl}-1-azavinyl)-2-(4-methoxyphenoxy)acetamide
N'-[(E)-{4-[bis(2-methylpropyl)amino]-3-nitrophenyl}methylidene]-2-(4-methoxyphenoxy)acetohydrazide
N`-[(1E)-{4-[BIS(2-METHYLPROPYL)AMINO]-3-NITROPHENYL}METHYLIDENE]-2-(4-METHOXYPHENOXY)ACETOHYDRAZIDE

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

A1788/0075743 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.557
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4688.84
ACD/KOC (pH 5.5): 14768.68
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4688.68
ACD/KOC (pH 7.4): 14768.16
Polar Surface Area: 109 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 393.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-022  (Modified Grain method)
    Subcooled liquid VP: 1.11E-018 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):  2.089
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -22.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.2288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8170  (months      )
   Biowin4 (Primary Survey Model) :   3.0538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2560
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6070
 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):  1.48E-016 Pa (1.11E-018 mm Hg)
  Log Koa (Koawin est  ): 26.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+010 
       Octanol/air (Koa) model:  2.81E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6585 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.959E+005
      Log Koc:  5.843 

 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 = 1.830 (BCF = 67.55)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.011E+021  hours   (1.254E+020 days)
    Half-Life from Model Lake : 3.284E+022  hours   (1.368E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       4.64e-006       2.68         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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