ChemSpider 2D Image | N-[5-Chloro-2-(4-morpholinyl)phenyl]-2-(4-isopropylphenoxy)acetamide | C21H25ClN2O3

N-[5-Chloro-2-(4-morpholinyl)phenyl]-2-(4-isopropylphenoxy)acetamide

  • Molecular FormulaC21H25ClN2O3
  • Average mass388.888 Da
  • Monoisotopic mass388.155365 Da
  • ChemSpider ID3723461

More details:

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

Acetamide, N-[5-chloro-2-(4-morpholinyl)phenyl]-2-[4-(1-methylethyl)phenoxy]- [ACD/Index Name]
N-[5-Chlor-2-(4-morpholinyl)phenyl]-2-(4-isopropylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[5-Chloro-2-(4-morpholinyl)phenyl]-2-(4-isopropylphenoxy)acetamide [ACD/IUPAC Name]
N-[5-Chloro-2-(4-morpholinyl)phényl]-2-(4-isopropylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[5-Chloro-2-(morpholin-4-yl)phenyl]-2-(4-isopropylphenoxy)acetamide
892671-00-0 [RN]
AC1NC5RV
AGN-PC-0LCQ92
AKOS000475124
AP-970/42897120
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 594.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.5±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2070.31
    ACD/KOC (pH 5.5): 7857.53
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2427.71
    ACD/KOC (pH 7.4): 9213.96
    Polar Surface Area: 51 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 316.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.3342
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.636
      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)    :  -0.0232
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6507
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6281 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6382
      Log Koc:  3.805 

 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 = 2.934 (BCF = 859.5)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.888E+010  hours   (1.62E+009 days)
    Half-Life from Model Lake : 4.241E+011  hours   (1.767E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       1.43e-005       1.98         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

    Click to predict properties on the Chemicalize site


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