ChemSpider 2D Image | (Z)-1-[4-(2-Methyl-2-propanyl)phenyl]-N-(4-phenyl-1-piperazinyl)methanimine | C21H27N3

(Z)-1-[4-(2-Methyl-2-propanyl)phenyl]-N-(4-phenyl-1-piperazinyl)methanimine

  • Molecular FormulaC21H27N3
  • Average mass321.459 Da
  • Monoisotopic mass321.220490 Da
  • ChemSpider ID4607462

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-1-[4-(2-Methyl-2-propanyl)phenyl]-N-(4-phenyl-1-piperazinyl)methanimin [German] [ACD/IUPAC Name]
(Z)-1-[4-(2-Methyl-2-propanyl)phenyl]-N-(4-phenyl-1-piperazinyl)methanimine [ACD/IUPAC Name]
(Z)-1-[4-(2-Méthyl-2-propanyl)phényl]-N-(4-phényl-1-pipérazinyl)méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1Z)-[4-(1,1-dimethylethyl)phenyl]methylene]-4-phenyl- [ACD/Index Name]
(1Z)-1-(4-TERT-BUTYLPHENYL)-N-(4-PHENYLPIPERAZIN-1-YL)METHANIMINE
(Z)-1-(4-tert-butylphenyl)-N-(4-phenylpiperazin-1-yl)methanimine
1-{(1Z)-2-[4-(tert-butyl)phenyl]-1-azavinyl}-4-phenylpiperazine
307347-55-3 [RN]
N-(4-tert-butylbenzylidene)-4-phenyl-1-piperazinamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 478.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±28.4 °C
Index of Refraction: 1.567
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 145.06
ACD/KOC (pH 5.5): 542.65
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2064.75
ACD/KOC (pH 7.4): 7724.08
Polar Surface Area: 19 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 38.2±7.0 dyne/cm
Molar Volume: 314.1±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-006 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):  0.3063
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3334
   Biowin2 (Non-Linear Model)     :   0.0241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   2.9474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8994
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.2823 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.989E+005
      Log Koc:  5.476 

 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 = 3.336 (BCF = 2169)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+005  hours   (6932 days)
    Half-Life from Model Lake : 1.815E+006  hours   (7.563E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0132          1.3          1000       
   Water     6.27            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  31.9            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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