ChemSpider 2D Image | N,N'-Dihydroxy-1,9-bis(4-methoxyphenyl)-1,9-nonanediimine | C23H30N2O4

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

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID2984422

More details:

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

1,9-Nonanedione, 1,9-bis(4-methoxyphenyl)-, dioxime [ACD/Index Name]
N,N'-Dihydroxy-1,9-bis(4-methoxyphenyl)-1,9-nonandiimin [German] [ACD/IUPAC Name]
N,N'-Dihydroxy-1,9-bis(4-methoxyphenyl)-1,9-nonanediimine [ACD/IUPAC Name]
N,N'-Dihydroxy-1,9-bis(4-méthoxyphényl)-1,9-nonanediimine [French] [ACD/IUPAC Name]
2630-98-0 [RN]
N-[9-hydroxyimino-1,9-bis(4-methoxyphenyl)nonylidene]hydroxylamine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 584.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 307.5±28.7 °C
    Index of Refraction: 1.543
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5117.42
    ACD/KOC (pH 5.5): 15722.85
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5116.73
    ACD/KOC (pH 7.4): 15720.73
    Polar Surface Area: 84 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 360.9±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-012 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):  0.002632
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8396e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -11.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2023  (months      )
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3295
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4515
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 18.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  1.32E+006 
   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 =  63.1458 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 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    :  7.819E+006
      Log Koc:  6.893 

 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 = 3.154 (BCF = 1426)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+010  hours   (8.325E+008 days)
    Half-Life from Model Lake :  2.18E+011  hours   (9.081E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.027           4.07         1000       
   Water     1.45            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 5e+003 hr

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