ChemSpider 2D Image | (5E)-5-(2,6-Dichlorobenzylidene)-N,N,6-trimethyl-4,5-dihydro-3-pyridazinamine | C14H15Cl2N3

(5E)-5-(2,6-Dichlorobenzylidene)-N,N,6-trimethyl-4,5-dihydro-3-pyridazinamine

  • Molecular FormulaC14H15Cl2N3
  • Average mass296.195 Da
  • Monoisotopic mass295.064301 Da
  • ChemSpider ID4943235

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(2,6-Dichlorbenzyliden)-N,N,6-trimethyl-4,5-dihydro-3-pyridazinamin [German] [ACD/IUPAC Name]
(5E)-5-(2,6-Dichlorobenzylidene)-N,N,6-trimethyl-4,5-dihydro-3-pyridazinamine [ACD/IUPAC Name]
(5E)-5-(2,6-Dichlorobenzylidène)-N,N,6-triméthyl-4,5-dihydro-3-pyridazinamine [French] [ACD/IUPAC Name]
3-Pyridazinamine, 5-((2,6-dichlorophenyl)methylene)-4,5-dihydro-N,N,6-trimethyl-
3-Pyridazinamine, 5-[(2,6-dichlorophenyl)methylene]-4,5-dihydro-N,N,6-trimethyl-, (5E)- [ACD/Index Name]
3-Dimethylamino-5-(2',6'-dichlorobenzylidene)-6-methyl(4H)-pyridazine
98358-64-6 [RN]

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

PC 89 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 416.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 15.52
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 9.82
ACD/KOC (pH 7.4): 77.35
Polar Surface Area: 28 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 237.2±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-005 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):  0.05463
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2417
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1049
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6870
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.6528 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+005
      Log Koc:  5.029 

 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 = 4.145 (BCF = 1.397e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+004  hours   (483.8 days)
    Half-Life from Model Lake : 1.268E+005  hours   (5284 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00987         0.901        1000       
   Water     2.27            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.17e+003 hr

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