ChemSpider 2D Image | MFCD00468179 | C13H10Cl2N2O

MFCD00468179

  • Molecular FormulaC13H10Cl2N2O
  • Average mass281.137 Da
  • Monoisotopic mass280.017029 Da
  • ChemSpider ID271070

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

2,4-Dichlor-N-(6-methyl-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(6-methyl-2-pyridinyl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(6-méthyl-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
2,4-DICHLORO-N-(6-METHYL-PYRIDIN-2-YL)-BENZAMIDE
312704-46-4 [RN]
Benzamide, 2,4-dichloro-N-(6-methyl-2-pyridinyl)- [ACD/Index Name]
MFCD00468179
(2,4-dichlorophenyl)-N-(6-methyl(2-pyridyl))carboxamide
2,4-dichloro-N-(6-methylpyridin-2-yl)benzamide
AC1L798G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1689/0072140 [DBID]
ZINC00066860 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 350.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.8±27.9 °C
Index of Refraction: 1.650
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.27
ACD/KOC (pH 5.5): 1280.96
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.76
ACD/KOC (pH 7.4): 1285.01
Polar Surface Area: 42 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 201.7±3.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  7.25
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -10.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8215  (months      )
   Biowin4 (Primary Survey Model) :   3.2296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8396
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 14.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  50.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1665 E-12 cm3/molecule-sec
      Half-Life =     1.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 2.310 (BCF = 204)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+009  hours   (4.221E+007 days)
    Half-Life from Model Lake : 1.105E+010  hours   (4.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       8.34e-006       35.8         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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