ChemSpider 2D Image | MFCD05721105 | C27H46N2O2

MFCD05721105

  • Molecular FormulaC27H46N2O2
  • Average mass430.666 Da
  • Monoisotopic mass430.355927 Da
  • ChemSpider ID7904594

  • Double-bond stereo - Double-bond stereo

More details:

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

769146-35-2 [RN]
Hexadecanoic acid, 2-[(1E)-(4-butoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD05721105
N'-[(E)-(4-Butoxyphenyl)methylen]hexadecanhydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Butoxyphenyl)methylene]hexadecanehydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Butoxyphényl)méthylène]hexadécanehydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-butoxyphenyl)methylidene]hexadecanohydrazide
N'-(4-BUTOXYBENZYLIDENE)HEXADECANOHYDRAZIDE
N'-(4-Butoxybenzylidene)palmitohydrazide

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: 1.500
Molar Refractivity: 132.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 11.14
ACD/LogD (pH 5.5): 9.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5775619.50
ACD/LogD (pH 7.4): 9.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5775657.50
Polar Surface Area: 51 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 449.9±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) =  9.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  2.206e-005
       log Kow used: 9.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.781e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.31  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8913
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4901
   Biowin6 (MITI Non-Linear Model):   0.3772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 15.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8638 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.891 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    :  1.913E+007
      Log Koc:  7.282 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.865E+004  hours   (2860 days)
    Half-Life from Model Lake : 7.491E+005  hours   (3.121E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.115           3.78         1000       
   Water     3.64            360          1000       
   Soil      30              720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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