ChemSpider 2D Image | MFCD03304647 | C28H28N4O

MFCD03304647

  • Molecular FormulaC28H28N4O
  • Average mass436.548 Da
  • Monoisotopic mass436.226318 Da
  • ChemSpider ID7907507

  • 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)-9-anthracenylmethylene]hydrazide [ACD/Index Name]
MFCD03304647
N'-[(E)-9-Anthrylmethylen]-2-(4-benzyl-1-piperazinyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-9-Anthrylmethylene]-2-(4-benzyl-1-piperazinyl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-9-Anthrylméthylène]-2-(4-benzyl-1-pipérazinyl)acétohydrazide [French] [ACD/IUPAC Name]
315182-75-3 [RN]
N'-(9-Anthrylmethylene)-2-(4-benzyl-1-piperazinyl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-9-Anthrylmethylene]-2-(4-benzylpiperazin-1-yl)acetohydrazide
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-benzylpiperazin-1-yl)acetamide
N`-[(1E)-(ANTHRACEN-9-YL)METHYLIDENE]-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: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 133.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 228.64
    ACD/KOC (pH 5.5): 850.27
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2308.09
    ACD/KOC (pH 7.4): 8583.51
    Polar Surface Area: 48 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 368.6±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-015  (Modified Grain method)
    Subcooled liquid VP: 2.81E-012 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):  0.04163
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9706 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 :   5.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.188E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -15.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2573
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6468  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5784
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8598
 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):  3.75E-010 Pa (2.81E-012 mm Hg)
  Log Koa (Koawin est  ): 19.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+003 
       Octanol/air (Koa) model:  1.52E+007 
   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 = 297.1207 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.919 Min
   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    :  5.155E+007
      Log Koc:  7.712 

 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 = 2.481 (BCF = 303)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.291E+014  hours   (9.545E+012 days)
    Half-Life from Model Lake : 2.499E+015  hours   (1.041E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       5.75e-006       0.864        1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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