ChemSpider 2D Image | (1E,9E)-N,N'-Dihydroxy-1,9-bis(4-propoxyphenyl)-1,9-nonanediimine | C27H38N2O4

(1E,9E)-N,N'-Dihydroxy-1,9-bis(4-propoxyphenyl)-1,9-nonanediimine

  • Molecular FormulaC27H38N2O4
  • Average mass454.602 Da
  • Monoisotopic mass454.283173 Da
  • ChemSpider ID7889032

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,9E)-N,N'-Dihydroxy-1,9-bis(4-propoxyphenyl)-1,9-nonandiimin [German] [ACD/IUPAC Name]
(1E,9E)-N,N'-Dihydroxy-1,9-bis(4-propoxyphenyl)-1,9-nonanediimine [ACD/IUPAC Name]
(1E,9E)-N,N'-Dihydroxy-1,9-bis(4-propoxyphényl)-1,9-nonanediimine [French] [ACD/IUPAC Name]
(1E,9E)-N,N'-Dihydroxy-1,9-bis(4-propoxyphenyl)nonane-1,9-diimine
1,9-Nonanedione, 1,9-bis(4-propoxyphenyl)-, dioxime, (1E,9E)- [ACD/Index Name]
(NE)-N-[(9E)-9-hydroxyimino-1,9-bis(4-propoxyphenyl)nonylidene]hydroxylamine
368435-11-4 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 621.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 329.9±30.1 °C
    Index of Refraction: 1.534
    Molar Refractivity: 132.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 7.68
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 60118.07
    ACD/KOC (pH 5.5): 91704.95
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 60110.15
    ACD/KOC (pH 7.4): 91692.88
    Polar Surface Area: 84 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 425.0±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) =  9.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 3.57E-014 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):  2.462e-005
       log Kow used: 9.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5461e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.08  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7949
   Biowin2 (Non-Linear Model)     :   0.7407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0783  (months      )
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3603
   Biowin6 (MITI Non-Linear Model):   0.0972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5554
 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):  4.76E-012 Pa (3.57E-014 mm Hg)
  Log Koa (Koawin est  ): 20.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+005 
       Octanol/air (Koa) model:  3.96E+007 
   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 =  82.3748 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.048E+007
      Log Koc:  7.957 

 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: 9.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.859E+009  hours   (2.858E+008 days)
    Half-Life from Model Lake : 7.483E+010  hours   (3.118E+009 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       0.0261          3.12         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement