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Search term: MF = 'C_{21}H_{28}N_{4}'
ChemSpider 2D Image | MFCD03092467 | C21H28N4

MFCD03092467

  • Molecular FormulaC21H28N4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259495

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinamine, N-[(1E)-[4-(diethylamino)phenyl]methylene]-4-phenyl- [ACD/Index Name]
MFCD03092467
N,N-Diethyl-4-{(E)-[(4-phenyl-1-piperazinyl)imino]methyl}anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{(E)-[(4-phenyl-1-piperazinyl)imino]methyl}aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-{(E)-[(4-phényl-1-pipérazinyl)imino]méthyl}aniline [French] [ACD/IUPAC Name]
31639-29-9 [RN]
N-(4-(DIETHYLAMINO)BENZYLIDENE)-4-PHENYL-1-PIPERAZINAMINE
N,N-diethyl-4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]aniline
N-{(E)-[4-(Diethylamino)phenyl]methylene}-4-phenylpiperazin-1-amine

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

ZINC04482728 [DBID]

    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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-007 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):  1.089
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -8.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3049
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9680  (months      )
   Biowin4 (Primary Survey Model) :   2.7912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5084
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.3831 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.351 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.359E+005
      Log Koc:  5.639 

 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 = 2.759 (BCF = 574.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+007  hours   (6.533E+005 days)
    Half-Life from Model Lake :  1.71E+008  hours   (7.127E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000632        0.978        1000       
   Water     7.8             1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.53            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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