ChemSpider 2D Image | 2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(4,6-dichlorophenol) | C14H8Cl4N2O2

2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(4,6-dichlorophenol)

  • Molecular FormulaC14H8Cl4N2O2
  • Average mass378.038 Da
  • Monoisotopic mass375.933990 Da
  • ChemSpider ID12552707

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis(4,6-dichlorphenol) [German] [ACD/IUPAC Name]
2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(4,6-dichlorophenol) [ACD/IUPAC Name]
2,2'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis(4,6-dichlorophénol) [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-dichloro-2-hydroxy-, 2-[(1E)-(3,5-dichloro-2-hydroxyphenyl)methylene]hydrazone [ACD/Index Name]
1665279-81-1 [RN]
2,2'-[(1E,2E)-hydrazine-1,2-diylidenedi(E)methylylidene]bis(4,6-dichlorophenol)
2,2'-[1,2-hydrazinediylidenedi(methylylidene)]bis(4,6-dichlorophenol)
2,4-DICHLORO-6-[(E)-[(E)-(3,5-DICHLORO-2-HYDROXYPHENYL)METHYLIDENEHYDRAZINYLIDENE]METHYL]PHENOL
2,4-dichloro-6-[2-(3,5-dichloro-2-hydroxybenzylidene)carbohydrazonoyl]phenol
2-[(1E,3E)-4-(3,5-dichloro-2-hydroxyphenyl)-2,3-diazabuta-1,3-dienyl]-4,6-dichlorophenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 488.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 249.1±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.78
    ACD/LogD (pH 5.5): 6.80
    ACD/BCF (pH 5.5): 78189.93
    ACD/KOC (pH 5.5): 97928.18
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 635.69
    ACD/KOC (pH 7.4): 796.17
    Polar Surface Area: 65 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 242.2±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-009 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):  0.00194
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60134 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0695
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6501  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7203  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2460
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9271
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 19.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  6E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3119 E-12 cm3/molecule-sec
      Half-Life =     1.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+006
      Log Koc:  6.143 

 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 = 2.909 (BCF = 811.5)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.035E+009  hours   (3.764E+008 days)
    Half-Life from Model Lake : 9.856E+010  hours   (4.107E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       3.51e-005       35.1         1000       
   Water     0.592           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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