ChemSpider 2D Image | 2-Allyl-6-[(E)-{[4-(4-chlorophenyl)-1-piperazinyl]imino}methyl]phenol | C20H22ClN3O

2-Allyl-6-[(E)-{[4-(4-chlorophenyl)-1-piperazinyl]imino}methyl]phenol

  • Molecular FormulaC20H22ClN3O
  • Average mass355.861 Da
  • Monoisotopic mass355.145142 Da
  • ChemSpider ID12272113
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Allyl-6-[(E)-{[4-(4-chlorophenyl)-1-piperazinyl]imino}methyl]phenol [ACD/IUPAC Name]
2-Allyl-6-[(E)-{[4-(4-chlorophényl)-1-pipérazinyl]imino}méthyl]phénol [French] [ACD/IUPAC Name]
2-Allyl-6-[(E)-{[4-(4-chlorophenyl)piperazin-1-yl]imino}methyl]phenol
2-Allyl-6-[(E)-{[4-(4-chlorphenyl)-1-piperazinyl]imino}methyl]phenol [German] [ACD/IUPAC Name]
Phenol, 2-[(E)-[[4-(4-chlorophenyl)-1-piperazinyl]imino]methyl]-6-(2-propen-1-yl)- [ACD/Index Name]
(E)-2-allyl-6-(((4-(4-chlorophenyl)piperazin-1-yl)imino)methyl)phenol
2-[(E)-{[4-(4-chlorophenyl)piperazin-1-yl]imino}methyl]-6-(prop-2-en-1-yl)phenol
2-{(1E)-2-[4-(4-chlorophenyl)piperazinyl]-2-azavinyl}-6-prop-2-enylphenol
2-allyl-6-({[4-(4-chlorophenyl)-1-piperazinyl]imino}methyl)phenol [ACD/IUPAC Name]
307329-86-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 552.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 287.8±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 103.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 268.73
ACD/KOC (pH 5.5): 1323.17
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 914.15
ACD/KOC (pH 7.4): 4501.03
Polar Surface Area: 39 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 301.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  1.447
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3609
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   2.8521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2715
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0177
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7006 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.608E+005
      Log Koc:  5.820 

 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 = 3.065 (BCF = 1162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.046E+009  hours   (1.686E+008 days)
    Half-Life from Model Lake : 4.414E+010  hours   (1.839E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       5.09e-005       1.47         1000       
   Water     6.57            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr




                    

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