ChemSpider 2D Image | METHYLDESPHENYLCHLORIDAZON | C5H6ClN3O

METHYLDESPHENYLCHLORIDAZON

  • Molecular FormulaC5H6ClN3O
  • Average mass159.574 Da
  • Monoisotopic mass159.019943 Da
  • ChemSpider ID516658

More details:






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

17254-80-7 [RN]
3(2H)-Pyridazinone, 5-amino-4-chloro-2-methyl- [ACD/Index Name]
5-Amino-4-chlor-2-methyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone [ACD/IUPAC Name]
5-Amino-4-chloro-2-méthyl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
5-Amino-4-chloro-2-methylpyridazin-3(2H)-one
Chloridazone-methyl-desphenyl
METHYLDESPHENYLCHLORIDAZON
1-Methyl-4-amino-5-chloro-6-oxo-(1H)-pyridazine
3(2H)-PYRIDAZINONE 5-AMINO-4-CHLORO-2-METHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8Q5N4J5U8K [DBID]
UNII:8Q5N4J5U8K [DBID]
UNII-8Q5N4J5U8K [DBID]
  • Miscellaneous
    • Chemical Class:

      A pyridazinone that is pyridazin-3(2<element>H</element>)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herb icide chloridazone.jfuyklriltoil ChEBI CHEBI:83480
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 202.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 76.5±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 37.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.43
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.43
Polar Surface Area: 59 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 102.4±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.00156 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):  5.024e+004
       log Kow used: -1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7140
   Biowin2 (Non-Linear Model)     :   0.5000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2846
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9586
 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):  0.208 Pa (0.00156 mm Hg)
  Log Koa (Koawin est  ): 8.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  9.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000521 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3486 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.07
      Log Koc:  1.717 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.651E+008  hours   (1.105E+007 days)
    Half-Life from Model Lake : 2.892E+009  hours   (1.205E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.91e-005       5.72         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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