ChemSpider 2D Image | (1Z,5Z)-N,N'-Dihydroxy-1,5-bis[4-(3-methylbutoxy)phenyl]-1,5-pentanediimine | C27H38N2O4

(1Z,5Z)-N,N'-Dihydroxy-1,5-bis[4-(3-methylbutoxy)phenyl]-1,5-pentanediimine

  • Molecular FormulaC27H38N2O4
  • Average mass454.602 Da
  • Monoisotopic mass454.283173 Da
  • ChemSpider ID17475600

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,5Z)-N,N'-Dihydroxy-1,5-bis[4-(3-methylbutoxy)phenyl]-1,5-pentandiimin [German] [ACD/IUPAC Name]
(1Z,5Z)-N,N'-Dihydroxy-1,5-bis[4-(3-methylbutoxy)phenyl]-1,5-pentanediimine [ACD/IUPAC Name]
(1Z,5Z)-N,N'-Dihydroxy-1,5-bis[4-(3-méthylbutoxy)phényl]-1,5-pentanediimine [French] [ACD/IUPAC Name]
(1Z,5Z)-N,N'-dihydroxy-1,5-bis[4-(3-methylbutoxy)phenyl]pentane-1,5-diimine
1,5-Pentanedione, 1,5-bis[4-(3-methylbutoxy)phenyl]-, dioxime, (1Z,5Z)- [ACD/Index Name]
(NZ)-N-[(5Z)-5-hydroxyimino-1,5-bis[4-(3-methylbutoxy)phenyl]pentylidene]hydroxylamine
1,5-Bis-[4-(3-methyl-butoxy)-phenyl]-pentane-1,5-dione dioxime
1,5-bis[4-(isopentyloxy)phenyl]-1,5-pentanedione dioxime
331271-29-5 [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: 612.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 324.0±30.1 °C
    Index of Refraction: 1.535
    Molar Refractivity: 131.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.85
    ACD/LogD (pH 5.5): 6.34
    ACD/BCF (pH 5.5): 38754.12
    ACD/KOC (pH 5.5): 66973.20
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38750.84
    ACD/KOC (pH 7.4): 66967.54
    Polar Surface Area: 84 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 423.3±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) =  8.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-016  (Modified Grain method)
    Subcooled liquid VP: 1.02E-013 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):  3.288e-005
       log Kow used: 8.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7481e-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]:  8.059E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.93  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.058
      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)    :   0.0621
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0394
 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):  1.36E-011 Pa (1.02E-013 mm Hg)
  Log Koa (Koawin est  ): 20.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+005 
       Octanol/air (Koa) model:  2.81E+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 =  83.3333 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 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    :  6.357E+007
      Log Koc:  7.803 

 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 = 0.664 (BCF = 4.617)
       log Kow used: 8.93 (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:    93.25  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       0.0258          3.08         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


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