ChemSpider 2D Image | 4-chloro-6-methyl-2-piperidin-1-ylpyrimidine | C10H14ClN3

4-chloro-6-methyl-2-piperidin-1-ylpyrimidine

  • Molecular FormulaC10H14ClN3
  • Average mass211.691 Da
  • Monoisotopic mass211.087631 Da
  • ChemSpider ID16498519

More details:

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

42487-70-7 [RN]
4-Chlor-6-methyl-2-(1-piperidinyl)pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-6-methyl-2-(1-piperidinyl)pyrimidine [ACD/IUPAC Name]
4-Chloro-6-méthyl-2-(1-pipéridinyl)pyrimidine [French] [ACD/IUPAC Name]
4-Chloro-6-methyl-2-(piperidin-1-yl)pyrimidine
4-chloro-6-methyl-2-piperidin-1-ylpyrimidine
MFCD08361622 [MDL number]
Pyrimidine, 4-chloro-6-methyl-2-(1-piperidinyl)- [ACD/Index Name]
4-chloro-6-methyl-2-piperidinopyrimidine
Pyrimidine,4-chloro-6-methyl-2-(1-piperidinyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 356.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 169.6±25.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 104.35
    ACD/KOC (pH 5.5): 950.56
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 111.66
    ACD/KOC (pH 7.4): 1017.13
    Polar Surface Area: 29 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 176.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000261  (Modified Grain method)
    Subcooled liquid VP: 0.00166 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):  37.02
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3138
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1520
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7083
 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):  0.221 Pa (0.00166 mm Hg)
  Log Koa (Koawin est  ): 3.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  2.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000489 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  1.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4906 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.6
      Log Koc:  2.224 

 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 = 2.016 (BCF = 103.7)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00876 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.582  hours
    Half-Life from Model Lake :      139.3  hours   (5.802 days)

 Removal In Wastewater Treatment:
    Total removal:              79.04  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     8.79  percent
    Total to Air:               70.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            4.46         1000       
   Water     24.2            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  2.25            1.3e+004     0          
     Persistence Time: 353 hr

    Click to predict properties on the Chemicalize site


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