ChemSpider 2D Image | 3-Methyl-N-(4-{[(2E)-2-(1-phenylhexylidene)hydrazino]carbonyl}phenyl)benzamide | C27H29N3O2

3-Methyl-N-(4-{[(2E)-2-(1-phenylhexylidene)hydrazino]carbonyl}phenyl)benzamide

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID4786510
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Methyl-N-(4-{[(2E)-2-(1-phenylhexyliden)hydrazino]carbonyl}phenyl)benzamid [German] [ACD/IUPAC Name]
3-Methyl-N-(4-{[(2E)-2-(1-phenylhexylidene)hydrazino]carbonyl}phenyl)benzamide [ACD/IUPAC Name]
3-Méthyl-N-(4-{[(2E)-2-(1-phénylhexylidène)hydrazino]carbonyl}phényl)benzamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-methylbenzoyl)amino]-, 2-[(1E)-1-phenylhexylidene]hydrazide [ACD/Index Name]
327066-92-2 [RN]
3-methyl-N-(4-{[(2E)-2-(1-phenylhexylidene)hydrazinyl]carbonyl}phenyl)benzamide
3-METHYL-N-(4-{N`-[(1E)-1-PHENYLHEXYLIDENE]HYDRAZINECARBONYL}PHENYL)BENZAMIDE
3-methyl-N-[4-({2-[(E)-1-phenylhexylidene]hydrazino}carbonyl)phenyl]benzamide
3-Methyl-N-[4-(1-phenyl-hexylidene-hydrazinocarbonyl)-phenyl]-benzamide
3-methyl-N-[4-[[(E)-1-phenylhexylideneamino]carbamoyl]phenyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40614306 [DBID]
ZINC04599650 [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: 1.583
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19252.13
ACD/KOC (pH 5.5): 40589.32
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19252.65
ACD/KOC (pH 7.4): 40590.43
Polar Surface Area: 71 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 388.3±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.00159
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.696E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -10.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0453
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0868
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4193
 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):  1.87E-010 Pa (1.4E-012 mm Hg)
  Log Koa (Koawin est  ): 17.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+004 
       Octanol/air (Koa) model:  1.11E+005 
   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 =  28.9847 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.428 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    :  5.265E+005
      Log Koc:  5.721 

 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 = 4.594 (BCF = 3.922e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+009  hours   (6.45E+007 days)
    Half-Life from Model Lake : 1.689E+010  hours   (7.037E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0838          8.86         1000       
   Water     1.96            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  65.4            8.1e+003     0          
     Persistence Time: 3.3e+003 hr




                    

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