ChemSpider 2D Image | PAC-1 | C23H28N4O2

PAC-1

  • Molecular FormulaC23H28N4O2
  • Average mass392.494 Da
  • Monoisotopic mass392.221222 Da
  • ChemSpider ID12272376
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Piperazineacetic acid, 4-(phenylmethyl)-, 2-[(1Z)-[2-hydroxy-3-(2-propen-1-yl)phenyl]methylene]hydrazide [ACD/Index Name]
315183-21-2 [RN]
N'-[(Z)-(3-Allyl-2-hydroxyphenyl)methylen]-2-(4-benzyl-1-piperazinyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(Z)-(3-Allyl-2-hydroxyphenyl)methylene]-2-(4-benzyl-1-piperazinyl)acetohydrazide [ACD/IUPAC Name]
N'-[(Z)-(3-Allyl-2-hydroxyphényl)méthylène]-2-(4-benzyl-1-pipérazinyl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(Z)-(3-Allyl-2-hydroxyphenyl)methylene]-2-(4-benzylpiperazin-1-yl)acetohydrazide
PAC-1 [Wiki]
(Z)-N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acetohydrazide
2-(4-benzylpiperazin-1-yl)-N'-[(1Z)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide
2-(4-BENZYLPIPERAZIN-1-YL)-N`-[(1Z)-[2-HYDROXY-3-(PROP-2-EN-1-YL)PHENYL]METHYLIDENE]ACETOHYDRAZIDE
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    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: 1.597
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 22.73
    ACD/KOC (pH 5.5): 163.01
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 210.74
    ACD/KOC (pH 7.4): 1511.52
    Polar Surface Area: 68 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 341.8±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) =  3.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.07E-014  (Modified Grain method)
        Subcooled liquid VP: 2E-011 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):  15.78
           log Kow used: 3.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14773 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.44E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.314E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.41  (KowWin est)
      Log Kaw used:  -17.462  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.872
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4487
       Biowin2 (Non-Linear Model)     :   0.0235
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8257  (months      )
       Biowin4 (Primary Survey Model) :   2.6815  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4695
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.5488
     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):  2.67E-009 Pa (2E-011 mm Hg)
      Log Koa (Koawin est  ): 20.872
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.13E+003 
           Octanol/air (Koa) model:  1.83E+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 = 278.4568 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.656 Min
       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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.908E+006
          Log Koc:  6.592 
    
     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 = 1.928 (BCF = 84.66)
           log Kow used: 3.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.374E+016  hours   (5.726E+014 days)
        Half-Life from Model Lake : 1.499E+017  hours   (6.247E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.14  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.97  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       3.08e-008       0.886        1000       
       Water     9.38            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.643           1.3e+004     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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