ChemSpider 2D Image | 3,5-Dichloro-6-methyl-2-pyridinamine | C6H6Cl2N2

3,5-Dichloro-6-methyl-2-pyridinamine

  • Molecular FormulaC6H6Cl2N2
  • Average mass177.031 Da
  • Monoisotopic mass175.990799 Da
  • ChemSpider ID1174574

More details:






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

22137-52-6 [RN]
2-AMINO-3,5-DICHLORO-6-METHYLPYRIDINE
2-Pyridinamine, 3,5-dichloro-6-methyl- [ACD/Index Name]
2-Pyridinamine,3,5-dichloro-6-methyl-
3,5-Dichlor-6-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
3,5-Dichloro-6-methyl-2-pyridinamine [ACD/IUPAC Name]
3,5-Dichloro-6-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
3,5-dichloro-6-methyl-2-pyridinylamine
3,5-Dichloro-6-methylpyridin-2-amine
3,5-Dichloro-6-methyl-pyridin-2-ylamine
More...

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

MFCD00129029 [DBID]
CCRIS 4693 [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: 242.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.1±25.9 °C
Index of Refraction: 1.607
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.15
ACD/KOC (pH 5.5): 675.64
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.47
ACD/KOC (pH 7.4): 678.98
Polar Surface Area: 39 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 125.1±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00312  (Modified Grain method)
    Subcooled liquid VP: 0.00907 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):  543
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0352
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.0660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 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):  1.21 Pa (0.00907 mm Hg)
  Log Koa (Koawin est  ): 9.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  0.000931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.96E-005 
       Mackay model           :  0.000198 
       Octanol/air (Koa) model:  0.0693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5037 E-12 cm3/molecule-sec
      Half-Life =    21.234 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 1.122 (BCF = 13.24)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.159E+005  hours   (2.15E+004 days)
    Half-Life from Model Lake : 5.628E+006  hours   (2.345E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00911         510          1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr




                    

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