ChemSpider 2D Image | N-{(Z)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-4-(4-methylphenyl)piperazin-1-amine | C26H29N3O2

N-{(Z)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-4-(4-methylphenyl)piperazin-1-amine

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID4501507

  • Double-bond stereo - Double-bond stereo

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

(Z)-1-[4-(Benzyloxy)-3-methoxyphenyl]-N-[4-(4-methylphenyl)-1-piperazinyl]methanimin [German] [ACD/IUPAC Name]
(Z)-1-[4-(Benzyloxy)-3-methoxyphenyl]-N-[4-(4-methylphenyl)-1-piperazinyl]methanimine [ACD/IUPAC Name]
(Z)-1-[4-(Benzyloxy)-3-méthoxyphényl]-N-[4-(4-méthylphényl)-1-pipérazinyl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1Z)-[3-methoxy-4-(phenylmethoxy)phenyl]methylene]-4-(4-methylphenyl)- [ACD/Index Name]
N-{(Z)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}-4-(4-methylphenyl)piperazin-1-amine
(4-Benzyloxy-3-methoxy-benzylidene)-(4-p-tolyl-piperazin-1-yl)-amine
(Z)-1-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-methylphenyl)piperazin-1-yl]methanimine
307348-47-6 [RN]
4-{(1Z)-2-[4-(4-methylphenyl)piperazinyl]-2-azavinyl}-2-methoxy-1-(phenylmethoxy)benzene
N-[4-(benzyloxy)-3-methoxybenzylidene]-4-(4-methylphenyl)-1-piperazinamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0035963.P001 [DBID]
ZINC05025067 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 261.64
ACD/KOC (pH 5.5): 797.44
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4177.08
ACD/KOC (pH 7.4): 12731.33
Polar Surface Area: 37 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 374.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-009 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):  0.08334
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8570  (months      )
   Biowin4 (Primary Survey Model) :   3.0508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0645
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7154
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 15.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.3391 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.411E+006
      Log Koc:  6.150 

 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 = 3.329 (BCF = 2134)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+009  hours   (6.526E+007 days)
    Half-Life from Model Lake : 1.709E+010  hours   (7.119E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000521        1.02         1000       
   Water     5.26            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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