ChemSpider 2D Image | (2S,6S)-4-(2-Chlorobenzyl)-2,6-dimethylmorpholin-4-ium | C13H19ClNO

(2S,6S)-4-(2-Chlorobenzyl)-2,6-dimethylmorpholin-4-ium

  • Molecular FormulaC13H19ClNO
  • Average mass240.749 Da
  • Monoisotopic mass240.114975 Da
  • ChemSpider ID5031453

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6S)-4-(2-Chlorbenzyl)-2,6-dimethylmorpholin-4-ium [German] [ACD/IUPAC Name]
(2S,6S)-4-(2-Chlorobenzyl)-2,6-dimethylmorpholin-4-ium [ACD/IUPAC Name]
(2S,6S)-4-(2-Chlorobenzyl)-2,6-diméthylmorpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[(2-chlorophenyl)methyl]-2,6-dimethyl-, (2S,6S)- [ACD/Index Name]

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

ZINC00181865 [DBID]

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

Density:
Boiling Point: 306.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.8±23.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 18.11
ACD/KOC (pH 5.5): 168.53
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 97.77
ACD/KOC (pH 7.4): 909.99
Polar Surface Area: 14 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.000937 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):  1032
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1144.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.633E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1016
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6076
 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):  0.125 Pa (0.000937 mm Hg)
  Log Koa (Koawin est  ): 8.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000867 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1715 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1130
      Log Koc:  3.053 

 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 = 1.486 (BCF = 30.64)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.434E+004  hours   (1431 days)
    Half-Life from Model Lake : 3.748E+005  hours   (1.561E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.0442          2.02         1000       
   Water     15.5            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.269           1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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