ChemSpider 2D Image | MFCD01107339 | C26H36N2O2

MFCD01107339

  • Molecular FormulaC26H36N2O2
  • Average mass408.576 Da
  • Monoisotopic mass408.277679 Da
  • ChemSpider ID7930614

  • Double-bond stereo - Double-bond stereo

More details:

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

354144-61-9 [RN]
Dodecanoic acid, 2-[(1E)-[3-(phenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD01107339
N'-{(E)-[3-(Benzyloxy)phenyl]methylen}dodecanhydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[3-(Benzyloxy)phenyl]methylene}dodecanehydrazide [ACD/IUPAC Name]
N'-{(E)-[3-(Benzyloxy)phényl]méthylène}dodécanehydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[3-(benzyloxy)phenyl]methylidene}dodecanohydrazide
Dodecanoic acid (3-benzyloxy-benzylidene)-hydrazide
N'-(3-(Benzyloxy)benzylidene)dodecanehydrazide
N'-(3-(BENZYLOXY)BENZYLIDENE)DODECANOHYDRAZIDE
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.530
    Molar Refractivity: 125.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 9.03
    ACD/LogD (pH 5.5): 8.47
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 962249.75
    ACD/LogD (pH 7.4): 8.47
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 962251.88
    Polar Surface Area: 51 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 37.5±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.97E-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):  0.0009096
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9215
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1949
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  1.2E-007 Pa (8.97E-010 mm Hg)
  Log Koa (Koawin est  ): 15.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5495 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06E+007
      Log Koc:  7.025 

 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 = 2.514 (BCF = 326.9)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.038E+006  hours   (2.516E+005 days)
    Half-Life from Model Lake : 6.587E+007  hours   (2.745E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0373          3            1000       
   Water     1.91            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.8            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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