ChemSpider 2D Image | N'-{(1E,2E)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-ylidene}dodecanehydrazide | C26H42N2O

N'-{(1E,2E)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-ylidene}dodecanehydrazide

  • Molecular FormulaC26H42N2O
  • Average mass398.625 Da
  • Monoisotopic mass398.329712 Da
  • ChemSpider ID7887954

  • Double-bond stereo - Double-bond stereo

More details:

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

Dodecanoic acid, 2-[(1E,2E)-3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
N'-{(1E,2E)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-yliden}dodecanhydrazid [German] [ACD/IUPAC Name]
N'-{(1E,2E)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-ylidene}dodecanehydrazide [ACD/IUPAC Name]
N'-{(1E,2E)-2-Méthyl-3-[4-(2-méthyl-2-propanyl)phényl]-2-propén-1-ylidène}dodécanehydrazide [French] [ACD/IUPAC Name]
Dodecanoic acid [3-(4-tert-butyl-phenyl)-2-methyl-allylidene]-hydrazide
N'-[(1E,2E)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]dodecanehydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.499
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 9.09
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2085004.75
ACD/LogD (pH 7.4): 9.09
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2085199.38
Polar Surface Area: 41 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 430.1±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) =  9.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-011  (Modified Grain method)
    Subcooled liquid VP: 8.33E-009 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):  6.235e-005
       log Kow used: 9.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.662E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.02  (KowWin est)
  Log Kaw used:  -5.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4823
   Biowin2 (Non-Linear Model)     :   0.0737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0784
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5749
 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):  1.11E-006 Pa (8.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5660 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.455E+007
      Log Koc:  7.163 

 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 = 0.548 (BCF = 3.532)
       log Kow used: 9.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9663  hours   (402.6 days)
    Half-Life from Model Lake : 1.056E+005  hours   (4399 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       0.00415         0.272        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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