ChemSpider 2D Image | 4-tert-Butyl-N-[4-({(2E)-2-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]hydrazino}carbonyl)phenyl]benzamide | C28H33N3O2

4-tert-Butyl-N-[4-({(2E)-2-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]hydrazino}carbonyl)phenyl]benzamide

  • Molecular FormulaC28H33N3O2
  • Average mass443.581 Da
  • Monoisotopic mass443.257263 Da
  • ChemSpider ID4903086

  • Double-bond stereo - Double-bond stereo

More details:

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

4-tert-Butyl-N-[4-({(2E)-2-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]hydrazino}carbonyl)phenyl]benzamide
Benzoic acid, 4-[[4-(1,1-dimethylethyl)benzoyl]amino]-, 2-[(1E)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ylidene]hydrazide [ACD/Index Name]
N-(4-{[(2E)-2-(5-Isopropenyl-2-methyl-2-cyclohexen-1-yliden)hydrazino]carbonyl}phenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(4-{[(2E)-2-(5-Isopropenyl-2-methyl-2-cyclohexen-1-ylidene)hydrazino]carbonyl}phenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(4-{[(2E)-2-(5-Isopropényl-2-méthyl-2-cyclohexén-1-ylidène)hydrazino]carbonyl}phényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-[4-(N-{[2-methyl-5-(1-methylvinyl)cyclohex-2-enylidene]azamethyl}carbamoyl)phenyl]carboxamide
4-(tert-butyl)-N-(4-{[2-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)hydrazino]carbonyl}phenyl)benzamide
497087-02-2 [RN]
4-tert-butyl-N-(4-{[2-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)hydrazino]carbonyl}phenyl)benzamide
4-TERT-BUTYL-N-(4-{N`-[(1E)-2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YLIDENE]HYDRAZINECARBONYL}PHENYL)BENZAMIDE
More...

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

AN-329/41346652 [DBID]

    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: 1.575
    Molar Refractivity: 134.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21434.12
    ACD/KOC (pH 5.5): 43831.14
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21435.35
    ACD/KOC (pH 7.4): 43833.64
    Polar Surface Area: 71 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 406.2±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) =  8.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-015  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.0001205
       log Kow used: 8.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.35  (KowWin est)
  Log Kaw used:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5626
   Biowin2 (Non-Linear Model)     :   0.0893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9526  (months      )
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2750
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6485
 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):  3.83E-010 Pa (2.87E-012 mm Hg)
  Log Koa (Koawin est  ): 17.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+003 
       Octanol/air (Koa) model:  4.75E+004 
   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 = 165.3055 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  5.124E+005
      Log Koc:  5.710 

 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 = 2.958 (BCF = 907.6)
       log Kow used: 8.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.357E+007  hours   (1.816E+006 days)
    Half-Life from Model Lake : 4.753E+008  hours   (1.981E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.01            1.05         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement