ChemSpider 2D Image | 4-[(6-Chloro-3-pyridinyl)methyl]morpholine | C10H13ClN2O

4-[(6-Chloro-3-pyridinyl)methyl]morpholine

  • Molecular FormulaC10H13ClN2O
  • Average mass212.676 Da
  • Monoisotopic mass212.071640 Da
  • ChemSpider ID2849314

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

311774-34-2 [RN]
4-[(6-Chlor-3-pyridinyl)methyl]morpholin [German] [ACD/IUPAC Name]
4-[(6-Chloro-3-pyridinyl)methyl]morpholine [ACD/IUPAC Name]
4-[(6-Chloro-3-pyridinyl)méthyl]morpholine [French] [ACD/IUPAC Name]
4-[(6-chloropyridin-3-yl)methyl]morpholine
Morpholine, 4-[(6-chloro-3-pyridinyl)methyl]- [ACD/Index Name]
[311774-34-2] [RN]
4-((6-CHLORO-3-PYRIDINYL)METHYL)MORPHOLINE
4-((6-chloropyridin-3-yl)methyl)morpholine
4-((6-chloropyridin-3-yl)methyl)morpholine(wxc08154)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001631 [DBID]
MFCD00684829 [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: 314.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 143.9±26.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 50.29
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.56
    ACD/KOC (pH 7.4): 86.19
    Polar Surface Area: 25 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 172.0±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000444  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  1.552e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7764e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2433
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0449  (months      )
   Biowin4 (Primary Survey Model) :   3.0591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0309
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 7.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8223 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  422
      Log Koc:  2.625 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.886E+005  hours   (2.869E+004 days)
    Half-Life from Model Lake : 7.512E+006  hours   (3.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0125          1.71         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.12e+003 hr

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