ChemSpider 2D Image | MFCD02075278 | C22H27N3

MFCD02075278

  • Molecular FormulaC22H27N3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269850

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-N-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-3-phenyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E,2E)-N-[4-(2,4-Dimethylbenzyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine [ACD/IUPAC Name]
(1E,2E)-N-[4-(2,4-Diméthylbenzyl)-1-pipérazinyl]-3-phényl-2-propén-1-imine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-[(2,4-dimethylphenyl)methyl]-N-[(1E,2E)-3-phenyl-2-propen-1-ylidene]- [ACD/Index Name]
MFCD02075278
(E,E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
315185-35-4 [RN]
4-(2,4-Dimethylbenzyl)-N-[(1E,2E)-3-phenylprop-2-en-1-ylidene]piperazin-1-amine
N-(4-(2,4-DIMETHYLBENZYL)-1-PIPERAZINYL)-N-(3-PHENYL-2-PROPENYLIDENE)AMINE

    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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-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):  0.6572
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.404 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 :   7.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -8.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.2697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0797  (months      )
   Biowin4 (Primary Survey Model) :   2.9464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2312
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3279
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  4.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0572 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 201.6572 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.636 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.099E+006
      Log Koc:  6.491 

 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 = 2.973 (BCF = 939.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+007  hours   (5.964E+005 days)
    Half-Life from Model Lake : 1.561E+008  hours   (6.506E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00073         0.996        1000       
   Water     7.07            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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