ChemSpider 2D Image | 2-(2-Chlorophenoxy)-N-[3-(4-morpholinyl)propyl]acetamide | C15H21ClN2O3

2-(2-Chlorophenoxy)-N-[3-(4-morpholinyl)propyl]acetamide

  • Molecular FormulaC15H21ClN2O3
  • Average mass312.792 Da
  • Monoisotopic mass312.124084 Da
  • ChemSpider ID1812767

More details:

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

2-(2-Chlorophenoxy)-N-[3-(4-morpholinyl)propyl]acetamide [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-N-[3-(4-morpholinyl)propyl]acétamide [French] [ACD/IUPAC Name]
2-(2-Chlorphenoxy)-N-[3-(4-morpholinyl)propyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-chlorophenoxy)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
2-(2-Chloro-phenoxy)-N-(3-morpholin-4-yl-propyl)-acetamide
2-(2-CHLOROPHENOXY)-N-(3-MORPHOLIN-4-YLPROPYL)ACETAMIDE
2-(2-chlorophenoxy)-N-[3-(morpholin-4-yl)propyl]acetamide

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

BIM-0033483.P001 [DBID]
CBMicro_033433 [DBID]
MLS000057949 [DBID]
SMR000062992 [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: 518.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.6±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.51
ACD/KOC (pH 7.4): 104.29
Polar Surface Area: 51 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 261.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-007 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):  564.1
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.910E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2057
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9255  (months      )
   Biowin4 (Primary Survey Model) :   3.2159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3357
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0460
 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):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  54.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6779 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  724.9
      Log Koc:  2.860 

 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 = 0.439 (BCF = 2.745)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.1E+011  hours   (1.292E+010 days)
    Half-Life from Model Lake : 3.382E+012  hours   (1.409E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.24e-007       1.48         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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