ChemSpider 2D Image | N-Benzyl-4-oxo-4-[(2E)-2-(1-phenylhexylidene)hydrazino]butanamide | C23H29N3O2

N-Benzyl-4-oxo-4-[(2E)-2-(1-phenylhexylidene)hydrazino]butanamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID4898566
  • Double-bond stereo - Double-bond stereo


More details:






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

Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, 2-[(1E)-1-phenylhexylidene]hydrazide [ACD/Index Name]
N-Benzyl-4-oxo-4-[(2E)-2-(1-phenylhexyliden)hydrazino]butanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-oxo-4-[(2E)-2-(1-phenylhexylidene)hydrazino]butanamide [ACD/IUPAC Name]
N-Benzyl-4-oxo-4-[(2E)-2-(1-phénylhexylidène)hydrazino]butanamide [French] [ACD/IUPAC Name]
327069-24-9 [RN]
butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, (1-phenylhexylidene)hydrazide
butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, [(1E)-1-phenylhexylidene]hydrazide
C23H29N3O2
HDSSVBDHPBLCQI-NJNXFGOHSA-N
MFCD02603337
More...

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

AN-329/40614225 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1543.71
ACD/KOC (pH 5.5): 6667.57
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1543.78
ACD/KOC (pH 7.4): 6667.88
Polar Surface Area: 71 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 353.5±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 5.66E-011 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):  0.4178
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -10.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1416
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0331
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4984
 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):  7.55E-009 Pa (5.66E-011 mm Hg)
  Log Koa (Koawin est  ): 15.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  498 
   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 =  34.9894 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.668 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    :  1.425E+006
      Log Koc:  6.154 

 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 = 2.899 (BCF = 792.2)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+009  hours   (8.426E+007 days)
    Half-Life from Model Lake : 2.206E+010  hours   (9.192E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0658          7.34         1000       
   Water     10.7            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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