ChemSpider 2D Image | (1Z,5Z)-1,5-Bis(4-bromophenyl)-N,N'-dihydroxy-1,5-pentanediimine | C17H16Br2N2O2

(1Z,5Z)-1,5-Bis(4-bromophenyl)-N,N'-dihydroxy-1,5-pentanediimine

  • Molecular FormulaC17H16Br2N2O2
  • Average mass440.129 Da
  • Monoisotopic mass437.957825 Da
  • ChemSpider ID17475618

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,5Z)-1,5-Bis(4-bromophenyl)-N,N'-dihydroxy-1,5-pentanediimine [ACD/IUPAC Name]
(1Z,5Z)-1,5-Bis(4-bromophényl)-N,N'-dihydroxy-1,5-pentanediimine [French] [ACD/IUPAC Name]
(1Z,5Z)-1,5-Bis(4-bromophenyl)-N,N'-dihydroxypentane-1,5-diimine
(1Z,5Z)-1,5-Bis(4-bromphenyl)-N,N'-dihydroxy-1,5-pentandiimin [German] [ACD/IUPAC Name]
1,5-Pentanedione, 1,5-bis(4-bromophenyl)-, dioxime, (1Z,5Z)- [ACD/Index Name]
(NZ)-N-[(5Z)-1,5-bis(4-bromophenyl)-5-hydroxyiminopentylidene]hydroxylamine
332099-80-6 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 557.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 291.0±28.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4336.79
    ACD/KOC (pH 5.5): 13966.20
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4335.76
    ACD/KOC (pH 7.4): 13962.87
    Polar Surface Area: 65 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 278.4±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-011 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):  0.002857
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00077596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3173
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9545  (months      )
   Biowin4 (Primary Survey Model) :   2.9057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1506
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 17.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  4.13E+004 
   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 =   7.1842 E-12 cm3/molecule-sec
      Half-Life =     1.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.866 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    :  3.498E+006
      Log Koc:  6.544 

 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 = 4.511 (BCF = 3.243e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+009  hours   (5.986E+007 days)
    Half-Life from Model Lake : 1.567E+010  hours   (6.53E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0683          35.7         1000       
   Water     1.48            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

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