ChemSpider 2D Image | MFCD02075090 | C25H28N4O

MFCD02075090

  • Molecular FormulaC25H28N4O
  • Average mass400.516 Da
  • Monoisotopic mass400.226318 Da
  • ChemSpider ID5780806

  • 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-(2-naphthalenyl)ethylidene]hydrazide [ACD/Index Name]
2-(4-Benzyl-1-piperazinyl)-N'-[(1E)-1-(2-naphthyl)ethyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-N'-[(1E)-1-(2-naphthyl)ethylidene]acetohydrazide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-N'-[(1E)-1-(2-naphtyl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]
303103-92-6 [RN]
MFCD02075090
2-(4-BENZYL-1-PIPERAZINYL)-N'-(1-(2-NAPHTHYL)ETHYLIDENE)ACETOHYDRAZIDE
2-(4-Benzylpiperazin-1-yl)-N'-(1-(naphthalen-2-yl)ethylidene)acetohydrazide
N-((1E)-2-(2-naphthyl)-1-azaprop-1-enyl)-2-[4-benzylpiperazinyl]acetamide

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: 1.620
Molar Refractivity: 122.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 33.69
ACD/KOC (pH 5.5): 215.70
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 340.94
ACD/KOC (pH 7.4): 2183.24
Polar Surface Area: 48 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 348.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  0.9322
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.654 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 :   7.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.137E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -14.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2744
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8265  (months      )
   Biowin4 (Primary Survey Model) :   2.6988  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4774
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7816
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.07E+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 = 248.0369 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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    :  7.365E+006
      Log Koc:  6.867 

 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 = 2.468 (BCF = 293.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+013  hours   (6.725E+011 days)
    Half-Life from Model Lake : 1.761E+014  hours   (7.336E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       4.21e-006       1.03         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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