ChemSpider 2D Image | 4-(Chloromethyl)pyridine | C6H6ClN

4-(Chloromethyl)pyridine

  • Molecular FormulaC6H6ClN
  • Average mass127.572 Da
  • Monoisotopic mass127.018875 Da
  • ChemSpider ID67149

More details:

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

10445-91-7 [RN]
4-(Chlormethyl)pyridin [German] [ACD/IUPAC Name]
4-(Chloromethyl)pyridine [ACD/IUPAC Name]
4-(Chlorométhyl)pyridine [French] [ACD/IUPAC Name]
4-Pyridylmethyl chloride
Pyridine, 4-(chloromethyl)- [ACD/Index Name]
1822-51-1 [RN]
4-(chloromethyl)-pyridine
4-(Chloromethyl)pyridine hydrochloride
4-Chloromethylpyridine
More...

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

NSC66483 [DBID]
ZINC00164896 [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: 212.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 102.0±6.0 °C
Index of Refraction: 1.530
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 123.03
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.08
ACD/KOC (pH 7.4): 155.18
Polar Surface Area: 13 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 110.4±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.492  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.974e+004
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-006  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -3.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.0916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2774
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0734
 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):  59.9 Pa (0.449 mm Hg)
  Log Koa (Koawin est  ): 5.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-008 
       Octanol/air (Koa) model:  8.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4.01E-006 
       Octanol/air (Koa) model:  7.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7365 E-12 cm3/molecule-sec
      Half-Life =    14.522 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 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 = 0.536 (BCF = 3.439)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1487  hours   (61.97 days)
    Half-Life from Model Lake : 1.632E+004  hours   (679.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            348          1000       
   Water     35.3            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 878 hr

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