ChemSpider 2D Image | 4-[2-({[(4-Chloro-3-methylphenoxy)acetyl]amino}methyl)benzyl]morpholin-4-ium | C21H26ClN2O3

4-[2-({[(4-Chloro-3-methylphenoxy)acetyl]amino}methyl)benzyl]morpholin-4-ium

  • Molecular FormulaC21H26ClN2O3
  • Average mass389.895 Da
  • Monoisotopic mass389.162659 Da
  • ChemSpider ID7763338

  • Charge - Charge

More details:

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

4-[2-({[(4-Chlor-3-methylphenoxy)acetyl]amino}methyl)benzyl]morpholin-4-ium [German] [ACD/IUPAC Name]
4-[2-({[(4-Chloro-3-methylphenoxy)acetyl]amino}methyl)benzyl]morpholin-4-ium [ACD/IUPAC Name]
4-[2-({[2-(4-Chloro-3-méthylphénoxy)acétyl]amino}méthyl)benzyl]morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[[2-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]methyl]phenyl]methyl]- [ACD/Index Name]

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

ZINC08359598 [DBID]

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

Density:
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 9.69
ACD/KOC (pH 5.5): 92.11
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 86.48
ACD/KOC (pH 7.4): 821.87
Polar Surface Area: 52 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-009 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):  5.464
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2241
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0842
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7967
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  6.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.5373 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.404E+004
      Log Koc:  4.381 

 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 = 1.840 (BCF = 69.2)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.208E+012  hours   (2.586E+011 days)
    Half-Life from Model Lake : 6.772E+013  hours   (2.822E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.7e-007        1.38         1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement