ChemSpider 2D Image | (6E,6'E)-6,6'-[1,2-Hydrazinediyldi(E)methylylidene]bis(2,4-dichloro-2,4-cyclohexadien-1-one) | C14H8Cl4N2O2

(6E,6'E)-6,6'-[1,2-Hydrazinediyldi(E)methylylidene]bis(2,4-dichloro-2,4-cyclohexadien-1-one)

  • Molecular FormulaC14H8Cl4N2O2
  • Average mass378.038 Da
  • Monoisotopic mass375.933990 Da
  • ChemSpider ID4494935

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E,6'E)-6,6'-[1,2-Hydrazindiyldi(E)methylyliden]bis(2,4-dichlor-2,4-cyclohexadien-1-on) [German] [ACD/IUPAC Name]
(6E,6'E)-6,6'-[1,2-Hydrazinediyldi(E)methylylidene]bis(2,4-dichloro-2,4-cyclohexadien-1-one) [ACD/IUPAC Name]
(6E,6'E)-6,6'-[1,2-Hydrazinediyldi(E)méthylylidène]bis(2,4-dichloro-2,4-cyclohexadién-1-one) [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6,6'-[1,2-hydrazinediyldi(E)methylidyne]bis[2,4-dichloro-, (6E,6'E)- [ACD/Index Name]
NQHJOLKUKXFMMR-KQQUZDAGSA-N

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

AN-329/41189517 [DBID]
BIM-0013475.P001 [DBID]
CBMicro_013647 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 338.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.6±27.9 °C
Index of Refraction: 1.665
Molar Refractivity: 87.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.33
ACD/KOC (pH 5.5): 381.20
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.33
ACD/KOC (pH 7.4): 381.20
Polar Surface Area: 58 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 236.2±5.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  37.16
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3952.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6261  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5086
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4475
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 15.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3504 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.281710 E-17 cm3/molecule-sec
      Half-Life =     4.068 Days (at 7E11 mol/cm3)
      Half-Life =     97.632 Hrs
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2505
      Log Koc:  3.399 

 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 = 1.150 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.986E+011  hours   (4.161E+010 days)
    Half-Life from Model Lake : 1.089E+013  hours   (4.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.42e-008       1.61         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

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