ChemSpider 2D Image | N-(1-Cyanocyclohexyl)-2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)acetamide | C13H14Cl2N4O2

N-(1-Cyanocyclohexyl)-2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)acetamide

  • Molecular FormulaC13H14Cl2N4O2
  • Average mass329.182 Da
  • Monoisotopic mass328.049377 Da
  • ChemSpider ID5878039

More details:

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

1(6H)-Pyridazineacetamide, 4,5-dichloro-N-(1-cyanocyclohexyl)-6-oxo- [ACD/Index Name]
N-(1-Cyancyclohexyl)-2-(4,5-dichlor-6-oxo-1(6H)-pyridazinyl)acetamid [German] [ACD/IUPAC Name]
N-(1-Cyanocyclohexyl)-2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)acetamide [ACD/IUPAC Name]
N-(1-Cyanocyclohexyl)-2-(4,5-dichloro-6-oxo-1(6H)-pyridazinyl)acétamide [French] [ACD/IUPAC Name]
877962-33-9 [RN]
N-(1-cyanocyclohexyl)-2-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

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

ZINC05216232 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 52.47
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.46
Polar Surface Area: 86 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 220.5±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  170.6
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.277E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -11.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.5599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7766  (months      )
   Biowin4 (Primary Survey Model) :   3.1584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1614
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6300
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  3.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5751 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.7
      Log Koc:  2.328 

 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 = 0.580 (BCF = 3.804)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+010  hours   (5.965E+008 days)
    Half-Life from Model Lake : 1.562E+011  hours   (6.507E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000178        8.92         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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