ChemSpider 2D Image | 4-Chloro-3-methylpyridine | C6H6ClN

4-Chloro-3-methylpyridine

  • Molecular FormulaC6H6ClN
  • Average mass127.572 Da
  • Monoisotopic mass127.018875 Da
  • ChemSpider ID2038469

More details:

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

1681-36-3 [RN]
4-Chlor-3-methylpyridin [German] [ACD/IUPAC Name]
4-Chloro-3-methylpyridine [ACD/IUPAC Name]
4-Chloro-3-méthylpyridine [French] [ACD/IUPAC Name]
4-Chloro-3-picoline
Pyridine, 4-chloro-3-methyl- [ACD/Index Name]
T6NJ C1 DG [WLN]
[1681-36-3] [RN]
2-methyl-6-(4-(methylsulfonyl)phenoxy)nicotinaldehyde
3-methyl-4-chloropyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02578098 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 176.2±20.0 °C at 760 mmHg
    Vapour Pressure: 1.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.6±3.0 kJ/mol
    Flash Point: 75.3±7.4 °C
    Index of Refraction: 1.527
    Molar Refractivity: 34.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.82
    ACD/KOC (pH 5.5): 203.34
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.92
    ACD/KOC (pH 7.4): 205.07
    Polar Surface Area: 13 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 110.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1854
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-006  atm-m3/mole
   Group Method:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -3.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4045
   Biowin2 (Non-Linear Model)     :   0.1325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.2371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4168
 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):  175 Pa (1.31 mm Hg)
  Log Koa (Koawin est  ): 5.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-008 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-007 
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  8.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4551 E-12 cm3/molecule-sec
      Half-Life =    23.504 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 0.837 (BCF = 6.873)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      121.8  hours   (5.076 days)
    Half-Life from Model Lake :       1424  hours   (59.32 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.73            564          1000       
   Water     30.2            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 829 hr

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