ChemSpider 2D Image | Methimepip | C10H17N3


  • Molecular FormulaC10H17N3
  • Average mass179.262 Da
  • Monoisotopic mass179.142242 Da
  • ChemSpider ID9488804

More details:

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

151070-80-3 [RN]
4-(1H-Imidazol-4-ylmethyl)-1-methylpiperidin [German] [ACD/IUPAC Name]
4-(1H-Imidazol-4-ylmethyl)-1-methylpiperidine [ACD/IUPAC Name]
4-(1H-Imidazol-4-ylméthyl)-1-méthylpipéridine [French] [ACD/IUPAC Name]
Methimepip [Wiki]
Piperidine, 4-(1H-imidazol-5-ylmethyl)-1-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 345.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.6±20.4 °C
Index of Refraction: 1.546
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 167.4±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-006  (Modified Grain method)
    Subcooled liquid VP: 6.58E-005 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):  2.478e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.339E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -6.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5116
   Biowin2 (Non-Linear Model)     :   0.2346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1465
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0716
 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):  0.00877 Pa (6.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  8.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.00661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.6724 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  455.8
      Log Koc:  2.659 

 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 = 0.525 (BCF = 3.347)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+005  hours   (1.162E+004 days)
    Half-Life from Model Lake : 3.043E+006  hours   (1.268E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0236          1.38         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 1.04e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form