ChemSpider 2D Image | 4-(3-Chloro-2-pyridinyl)morpholine | C9H11ClN2O

4-(3-Chloro-2-pyridinyl)morpholine

  • Molecular FormulaC9H11ClN2O
  • Average mass198.649 Da
  • Monoisotopic mass198.055984 Da
  • ChemSpider ID2094216

More details:

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

4-(3-Chlor-2-pyridinyl)morpholin [German] [ACD/IUPAC Name]
4-(3-Chloro-2-pyridinyl)morpholine [ACD/IUPAC Name]
4-(3-Chloro-2-pyridinyl)morpholine [French] [ACD/IUPAC Name]
4-(3-Chloropyridin-2-yl)morpholine
54231-36-6 [RN]
Morpholine, 4-(3-chloro-2-pyridinyl)- [ACD/Index Name]
[54231-36-6] [RN]
1704063-93-3 [RN]
3-Chloro-2-(4-morpholino)pyridine
3-Chloro-2-morpholin-4-ylpyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge2_000531 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 318.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.7±27.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.08
    ACD/KOC (pH 5.5): 286.73
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.20
    ACD/KOC (pH 7.4): 288.53
    Polar Surface Area: 25 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 157.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.0043 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):  1098
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2366
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.0793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1140
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0236
 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):  0.573 Pa (0.0043 mm Hg)
  Log Koa (Koawin est  ): 9.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-006 
       Octanol/air (Koa) model:  0.0008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  0.0601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9387 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.03
      Log Koc:  1.725 

 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 = 0.749 (BCF = 5.611)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+006  hours   (6.043E+004 days)
    Half-Life from Model Lake : 1.582E+007  hours   (6.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00423         3.1          1000       
   Water     26              1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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