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Search term: MF = 'C_{10}H_{8}Cl_{2}N_{4}O'
ChemSpider 2D Image | 4,5-Dichloro-2-(4,6-dimethyl-2-pyrimidinyl)-3(2H)-pyridazinone | C10H8Cl2N4O

4,5-Dichloro-2-(4,6-dimethyl-2-pyrimidinyl)-3(2H)-pyridazinone

  • Molecular FormulaC10H8Cl2N4O
  • Average mass271.103 Da
  • Monoisotopic mass270.007507 Da
  • ChemSpider ID1752203

More details:

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

3(2H)-Pyridazinone, 4,5-dichloro-2-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
4,5-Dichlor-2-(4,6-dimethyl-2-pyrimidinyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4,5-Dichloro-2-(4,6-dimethyl-2-pyrimidinyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
4,5-Dichloro-2-(4,6-diméthyl-2-pyrimidinyl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4,5-dichloro-2-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydropyridazin-3-one
4,5-dichloro-2-(4,6-dimethylpyrimidin-2-yl)pyridazin-3(2H)-one
78403-59-5 [RN]
MFCD03152817

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

ZINC03227365 [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: 458.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 66.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.08
ACD/KOC (pH 5.5): 111.37
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.08
ACD/KOC (pH 7.4): 111.43
Polar Surface Area: 58 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 175.7±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
    Subcooled liquid VP: 7.46E-006 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):  628.4
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4081.1 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 :   5.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5050
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1040  (months      )
   Biowin4 (Primary Survey Model) :   3.1183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0114
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0072
 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):  0.000995 Pa (7.46E-006 mm Hg)
  Log Koa (Koawin est  ): 7.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  6.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0982 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.000481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8916 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.240 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): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.010 

 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 = 0.614 (BCF = 4.111)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+004  hours   (784.6 days)
    Half-Life from Model Lake : 2.056E+005  hours   (8565 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.296           18.2         1000       
   Water     32.8            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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