ChemSpider 2D Image | MFCD02075089 | C27H30N4O

MFCD02075089

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID7908563

  • 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-[(1E)-1-[1,1'-biphenyl]-4-ylethylidene]hydrazide [ACD/Index Name]
2-(4-Benzyl-1-piperazinyl)-N'-[(1E)-1-(4-biphenylyl)ethyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-N'-[(1E)-1-(4-biphenylyl)ethylidene]acetohydrazide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-N'-[(1E)-1-(4-biphénylyl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]
303107-60-0 [RN]
MFCD02075089
2-(4-BENZYL-1-PIPERAZINYL)-N'-(1-(1,1'-BIPHENYL)-4-YLETHYLIDENE)ACETOHYDRAZIDE
2-(4-benzylpiperazin-1-yl)-N'-[(1E)-1-(biphenyl-4-yl)ethylidene]acetohydrazide
2-(4-benzylpiperazin-1-yl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
N'-(1-([1,1'-Biphenyl]-4-yl)ethylidene)-2-(4-benzylpiperazin-1-yl)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: 1.608
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 73.10
    ACD/KOC (pH 5.5): 374.55
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 746.32
    ACD/KOC (pH 7.4): 3823.74
    Polar Surface Area: 48 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 380.2±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-014  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.2019
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.715 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 :   5.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -14.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3901
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7909  (months      )
   Biowin4 (Primary Survey Model) :   2.6661  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5385
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7543
 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):  3.16E-009 Pa (2.37E-011 mm Hg)
  Log Koa (Koawin est  ): 19.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  949 
       Octanol/air (Koa) model:  5.27E+006 
   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 = 207.9003 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   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    :  2.505E+007
      Log Koc:  7.399 

 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 = 2.920 (BCF = 832.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+013  hours   (8.824E+011 days)
    Half-Life from Model Lake :  2.31E+014  hours   (9.626E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       1.69e-005       1.23         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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