ChemSpider 2D Image | (2E,3E)-N,N'-Bis[4-(hexyloxy)phenyl]-2,3-butanediimine | C28H40N2O2

(2E,3E)-N,N'-Bis[4-(hexyloxy)phenyl]-2,3-butanediimine

  • Molecular FormulaC28H40N2O2
  • Average mass436.629 Da
  • Monoisotopic mass436.308990 Da
  • ChemSpider ID3552748

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,3E)-N,N'-Bis[4-(hexyloxy)phenyl]-2,3-butandiimin [German] [ACD/IUPAC Name]
(2E,3E)-N,N'-Bis[4-(hexyloxy)phenyl]-2,3-butanediimine [ACD/IUPAC Name]
(2E,3E)-N,N'-Bis[4-(hexyloxy)phényl]-2,3-butanediimine [French] [ACD/IUPAC Name]
Benzenamine, N,N'-[(1E,2E)-1,2-dimethyl-1,2-ethanediylidene]bis[4-(hexyloxy)- [ACD/Index Name]
317351-86-3 [RN]
N-[4-(hexyloxy)phenyl]-N-(2-{[4-(hexyloxy)phenyl]imino}-1-methylpropylidene)amine

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

AP-372/40702798 [DBID]
ZINC04667514 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 563.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 234.8±25.4 °C
    Index of Refraction: 1.517
    Molar Refractivity: 134.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.70
    ACD/LogD (pH 5.5): 8.45
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 933898.56
    ACD/LogD (pH 7.4): 8.47
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 963635.81
    Polar Surface Area: 43 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 33.9±7.0 dyne/cm
    Molar Volume: 444.9±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) =  10.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-008 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):  4.869e-006
       log Kow used: 10.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7159e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.03  (KowWin est)
  Log Kaw used:  -3.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9101  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.1090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2652
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8554 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.379E+007
      Log Koc:  7.641 

 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 = 0.652 (BCF = 4.488)
       log Kow used: 10.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      437.5  hours   (18.23 days)
    Half-Life from Model Lake :       4948  hours   (206.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0415          3.3          1000       
   Water     1.86            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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