ChemSpider 2D Image | 5-Chloro-2-methylpyridine | C6H6ClN

5-Chloro-2-methylpyridine

  • Molecular FormulaC6H6ClN
  • Average mass127.572 Da
  • Monoisotopic mass127.018875 Da
  • ChemSpider ID2043567

More details:

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

5-Chlor-2-methylpyridin [German] [ACD/IUPAC Name]
5-Chloro-2-methylpyridine [ACD/IUPAC Name]
5-Chloro-2-méthylpyridine [French] [ACD/IUPAC Name]
72093-07-3 [RN]
Pyridine, 5-chloro-2-methyl- [ACD/Index Name]
[72093-07-3] [RN]
1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-2,6-dihydroxy-phenyl]-3-(4-hydroxyphenyl)propan-1-one;Naringin dihydrochalcone
2-Methyl-5-chloropyridine
3-Chloro-6-methylpyridine
5-Chloro-2-methyl-pyridine
More...

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

CCRIS 4693 [DBID]
ZINC02599020 [DBID]
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. 201146
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 201146

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

Density: 1.2±0.1 g/cm3
Boiling Point: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 62.0±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: 2.03
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.37
ACD/KOC (pH 5.5): 233.53
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.58
ACD/KOC (pH 7.4): 236.91
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:   7.05E-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    :  86.58
      Log Koc:  1.937 

 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:  7.05E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      94.95  hours   (3.956 days)
    Half-Life from Model Lake :       1131  hours   (47.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.87            564          1000       
   Water     30.2            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 818 hr

Click to predict properties on the Chemicalize site


Advertisement