ChemSpider 2D Image | 3-(Chloromethyl)-1-methylpiperidine | C7H14ClN

3-(Chloromethyl)-1-methylpiperidine

  • Molecular FormulaC7H14ClN
  • Average mass147.646 Da
  • Monoisotopic mass147.081482 Da
  • ChemSpider ID93603

More details:

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

258-108-0 [EINECS]
3-(Chlormethyl)-1-methylpiperidin [German] [ACD/IUPAC Name]
3-(Chloromethyl)-1-methylpiperidine [ACD/IUPAC Name]
3-(Chlorométhyl)-1-méthylpipéridine [French] [ACD/IUPAC Name]
52694-50-5 [RN]
Piperidine, 3-(chloromethyl)-1-methyl- [ACD/Index Name]
Piperidine,3-(chloromethyl)-1-methyl-
3-(chloromethyl)-1-methylpiperidine hydrochloride
3-Chloro-1,2-propanediol [ACD/IUPAC Name]
3-Chloromethyl-1-methylpiperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00012833 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 183.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 65.0±19.8 °C
Index of Refraction: 1.457
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 3 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 150.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.548  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.348e+004
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-005  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.898E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -3.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3606
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3303
   Biowin6 (MITI Non-Linear Model):   0.1246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7476
 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):  66.5 Pa (0.499 mm Hg)
  Log Koa (Koawin est  ): 5.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-008 
       Octanol/air (Koa) model:  4.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.61E-006 
       Octanol/air (Koa) model:  3.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9521 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.6
      Log Koc:  2.551 

 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 = 0.895 (BCF = 7.848)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      653.9  hours   (27.25 days)
    Half-Life from Model Lake :       7236  hours   (301.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           2.76         1000       
   Water     29.8            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 812 hr

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