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Search term: MF = 'C_{29}H_{34}N_{4}O_{2}'
ChemSpider 2D Image | N'-[(E)-(4-Isopropylphenyl)methylene]-4-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}benzohydrazide | C29H34N4O2

N'-[(E)-(4-Isopropylphenyl)methylene]-4-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}benzohydrazide

  • Molecular FormulaC29H34N4O2
  • Average mass470.606 Da
  • Monoisotopic mass470.268188 Da
  • ChemSpider ID7897788

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-, 2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Isopropylphenyl)methylen]-4-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}benzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphenyl)methylene]-4-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}benzohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphényl)méthylène]-4-{[4-(2-méthoxyphényl)-1-pipérazinyl]méthyl}benzohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphenyl)methylene]-4-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}benzohydrazide
4-[[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL]-N-[(4-PROPAN-2-YLPHENYL)METHYLIDENEAMINO]BENZAMIDE
4-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-benzoic acid (4-isopropyl-benzylidene)-hydrazide
4-{[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL}-N`-[(1E)-[4-(PROPAN-2-YL)PHENYL]METHYLIDENE]BENZOHYDRAZIDE
4-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N'-{(E)-[4-(propan-2-yl)phenyl]methylidene}benzohydrazide
N`-[(1E)-(4-ISOPROPYLPHENYL)METHYLIDENE]-4-{[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]METHYL}BENZOHYDRAZIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 141.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 143.83
ACD/KOC (pH 5.5): 478.57
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 2859.23
ACD/KOC (pH 7.4): 9513.36
Polar Surface Area: 57 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 417.0±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 8.3E-012 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):  0.01257
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -15.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5166  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6013  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5588
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0552
 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):  1.11E-009 Pa (8.3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+003 
       Octanol/air (Koa) model:  1.81E+008 
   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 = 264.7209 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.091 Min
   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    :  2.735E+006
      Log Koc:  6.437 

 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 = 3.757 (BCF = 5715)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.196E+013  hours   (2.582E+012 days)
    Half-Life from Model Lake : 6.759E+014  hours   (2.816E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       4.77e-006       0.97         1000       
   Water     1.48            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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