ChemSpider 2D Image | MFCD02675642 | C28H31N5O

MFCD02675642

  • Molecular FormulaC28H31N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270672

  • 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-ethyl-9H-carbazol-3-yl)methylene]hydrazide [ACD/Index Name]
2-(4-Benzyl-1-piperazinyl)-N'-[(E)-(9-ethyl-9H-carbazol-3-yl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-N'-[(E)-(9-ethyl-9H-carbazol-3-yl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-N'-[(E)-(9-éthyl-9H-carbazol-3-yl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(4-Benzylpiperazin-1-yl)-N'-[(E)-(9-ethyl-9H-carbazol-3-yl)methylene]acetohydrazide
303107-51-9 [RN]
MFCD02675642
2-(4-BENZYL-1-PIPERAZINYL)N'-((9-ETHYL-9H-CARBAZOL-3-YL)METHYLENE)ACETOHYDRAZIDE
2-(4-BENZYL-1-PIPERAZINYL)-N'-((9-ETHYL-9H-CARBAZOL-3-YL)METHYLENE)ACETOHYDRAZIDE
2-(4-Benzylpiperazin-1-yl)-N'-((9-ethyl-9H-carbazol-3-yl)methylene)acetohydrazide
More...

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-015  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.03351
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.558 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 :   1.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.727E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -16.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0439
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4544  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3342  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6805
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7974
 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):  4.67E-010 Pa (3.5E-012 mm Hg)
  Log Koa (Koawin est  ): 20.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+003 
       Octanol/air (Koa) model:  7.6E+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 = 406.2304 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.957 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    :  1.121E+007
      Log Koc:  7.050 

 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 = 2.470 (BCF = 294.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+015  hours   (4.996E+013 days)
    Half-Life from Model Lake : 1.308E+016  hours   (5.45E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       8.94e-007       0.632        1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement