ChemSpider 2D Image | 2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-4,5-dihydro-1H-imidazole | C10H10Cl2N4

2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-4,5-dihydro-1H-imidazole

  • Molecular FormulaC10H10Cl2N4
  • Average mass257.119 Da
  • Monoisotopic mass256.028259 Da
  • ChemSpider ID7844840

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(2,6-Dichlorbenzyliden)hydrazino]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidene)hydrazino]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[(2E)-2-(2,6-Dichlorobenzylidène)hydrazino]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-[(2E)-2-(2,6-dichlorobenzylidene)hydrazinyl]-4,5-dihydro-1H-imidazole
Benzaldehyde, 2,6-dichloro-, 2-(4,5-dihydro-1H-imidazol-2-yl)hydrazone [ACD/Index Name]
2-(2-(2,6-Dichlorobenzylidene)hydrazinyl)-4,5-dihydro-1H-imidazole
2,6-DICHLOROBENZALDEHYDE (4,5-DIHYDRO-1H-IMIDAZOL-2-YL)HYDRAZONE
28717-34-2 [RN]
584535
Benzaldehyde, 2,6-dichloro-, (4,5-dihydro-1H-imidazol-2-yl)hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Kum 32 [DBID]
Kum-32 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 384.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±30.7 °C
Index of Refraction: 1.669
Molar Refractivity: 64.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.12
Polar Surface Area: 49 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 174.1±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  869.2
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12186 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -9.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2603
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2178  (months      )
   Biowin4 (Primary Survey Model) :   3.1461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0139
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4617
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.0435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6741 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.414E+004
      Log Koc:  4.383 

 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 = 0.558 (BCF = 3.614)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+008  hours   (6.641E+006 days)
    Half-Life from Model Lake : 1.739E+009  hours   (7.245E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       9.47e-005       1.88         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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