ChemSpider 2D Image | 2-(5-Chloro-1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-N-(4-chlorophenyl)-2-methylhydrazinecarboxamide | C13H13Cl2N5O2

2-(5-Chloro-1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-N-(4-chlorophenyl)-2-methylhydrazinecarboxamide

  • Molecular FormulaC13H13Cl2N5O2
  • Average mass342.181 Da
  • Monoisotopic mass341.044617 Da
  • ChemSpider ID2078987

More details:

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

2-(5-Chlor-1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-N-(4-chlorphenyl)-2-methylhydrazincarboxamid [German] [ACD/IUPAC Name]
2-(5-Chloro-1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-N-(4-chlorophenyl)-2-methylhydrazinecarboxamide [ACD/IUPAC Name]
2-(5-Chloro-1-méthyl-6-oxo-1,6-dihydro-4-pyridazinyl)-N-(4-chlorophényl)-2-méthylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-(5-chloro-1,6-dihydro-1-methyl-6-oxo-4-pyridazinyl)-N-(4-chlorophenyl)-2-methyl- [ACD/Index Name]
N1-(4-chlorophenyl)-2-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-2-methylhydrazine-1-carboxamide
1-[(5-CHLORO-1-METHYL-6-OXOPYRIDAZIN-4-YL)-METHYLAMINO]-3-(4-CHLOROPHENYL)UREA

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

ZINC00092935 [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: 1.653
Molar Refractivity: 85.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.20
ACD/KOC (pH 5.5): 143.06
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 141.58
Polar Surface Area: 77 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 232.1±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  2452
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75840 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 :   1.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2908
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0632  (months      )
   Biowin4 (Primary Survey Model) :   3.0881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0823
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  1.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0683 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.463 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1818
      Log Koc:  3.260 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.757E+014  hours   (4.065E+013 days)
    Half-Life from Model Lake : 1.064E+016  hours   (4.435E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.14e-009       6.65         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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