ChemSpider 2D Image | UR6196000 | C11H8Cl2N2O

UR6196000

  • Molecular FormulaC11H8Cl2N2O
  • Average mass255.100 Da
  • Monoisotopic mass254.001373 Da
  • ChemSpider ID84266

More details:

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

3(2H)-Pyridazinone, 6-(3,5-dichloro-4-methylphenyl)- [ACD/Index Name]
6-(3,5-Dichlor-4-methylphenyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-(3,5-Dichlor-4-methylphenyl)pyridazin-3(2H)-on
6-(3,5-Dichloro-4-methylphenyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
6-(3,5-Dichloro-4-méthylphényl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-(3,5-Dichloro-4-methylphenyl)pyridazin-3(2H)-one
6-(3,5-Dichlorophenyl-p-tolyl)pyridazin-3(2H)-one
62865-36-5 [RN]
Diclomezine
MFCD00274590
More...

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

884391 [DBID]
F 850 [DBID]
SF 7531 [DBID]
UNB23N8AVX [DBID]
BRN 0884391 [DBID]
F-850 [DBID]
SF-7531 [DBID]
UNII:UNB23N8AVX [DBID]
UNII-UNB23N8AVX [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyridazinone that is pyridazin-3(2<element>H</element>)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by <i tal>Rhizoctonia solani</ital>. ChEBI CHEBI:81759
      A pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. ChEBI CHEBI:81759
  • Gas Chromatography

    • Retention Index (Kovats):

      2021 (estimated with error: 89) NIST Spectra mainlib_334047

    • Retention Index (Linear):

      2468.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 62865365; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.55
ACD/KOC (pH 5.5): 840.80
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.51
ACD/KOC (pH 7.4): 840.44
Polar Surface Area: 41 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 177.1±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) =  3.55
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    MP  (exp database):  251.5 deg C
    Subcooled liquid VP: 5.28E-007 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):  41
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.74 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.627 mg/L
    Wat Sol (Exper. database match) =  0.74
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -7.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3159
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.0805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0358
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6781
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 10.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.0237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5219 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6922
      Log Koc:  3.840 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  4.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+006  hours   (9.692E+004 days)
    Half-Life from Model Lake : 2.538E+007  hours   (1.057E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0226          12.1         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.419           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

Click to predict properties on the Chemicalize site


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