ChemSpider 2D Image | 2-Chloro-6-methylisonicotinoyl chloride | C7H5Cl2NO

2-Chloro-6-methylisonicotinoyl chloride

  • Molecular FormulaC7H5Cl2NO
  • Average mass190.027 Da
  • Monoisotopic mass188.974823 Da
  • ChemSpider ID2062303

More details:

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

26413-58-1 [RN]
2-Chlor-6-methylisonicotinoylchlorid [German] [ACD/IUPAC Name]
2-Chloro-6-methylisonicotinoyl chloride [ACD/IUPAC Name]
2-Chloro-6-Methylpyridine-4-Carbonyl Chloride
4-Pyridinecarbonyl chloride, 2-chloro-6-methyl- [ACD/Index Name]
Chlorure de 2-chloro-6-méthylisonicotinoyle [French] [ACD/IUPAC Name]
2-Amino-4-iodopyrimidine
2-Chloro -6-methyl pyridine -4-carbonyl chloride
2-Chloro-6-methyl pyridine-4-carbonylchloride
2-chloro-6-methyl-4-pyridinecarbonyl chloride
More...

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

MFCD00052829 [DBID]
681075_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02169294 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 270.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.3±25.9 °C
Index of Refraction: 1.559
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.76
ACD/KOC (pH 5.5): 413.70
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.76
ACD/KOC (pH 7.4): 413.70
Polar Surface Area: 30 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 137.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00893  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  2896
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33267 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.710E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -3.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3748
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1774
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5122
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 4.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  1.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  1.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4224 E-12 cm3/molecule-sec
      Half-Life =    25.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.2
      Log Koc:  2.131 

 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 = 0.409 (BCF = 2.562)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.19  hours   (3.841 days)
    Half-Life from Model Lake :       1121  hours   (46.72 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.2             608          1000       
   Water     41.2            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 660 hr

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