ChemSpider 2D Image | N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-[2-(4-morpholinyl)-2-oxoethoxy]benzamide | C25H32N2O5

N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-[2-(4-morpholinyl)-2-oxoethoxy]benzamide

  • Molecular FormulaC25H32N2O5
  • Average mass440.532 Da
  • Monoisotopic mass440.231110 Da
  • ChemSpider ID2265856

More details:

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

Benzamide, N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]-2-[2-(4-morpholinyl)-2-oxoethoxy]- [ACD/Index Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-[2-(4-morpholinyl)-2-oxoethoxy]benzamid [German] [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-[2-(4-morpholinyl)-2-oxoethoxy]benzamide [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-méthylphénoxy)éthyl]-2-[2-(4-morpholinyl)-2-oxoéthoxy]benzamide [French] [ACD/IUPAC Name]
N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-2-[2-(morpholin-4-yl)-2-oxoethoxy]benzamide
CHEMBL235298
N-(2-(2-isopropyl-5-methylphenoxy)ethyl)-2-(2-morpholino-2-oxoethoxy)benzamide
N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-2-(2-morpholin-4-yl-2-oxoethoxy)benzamide
N-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ETHYL]-2-[2-(MORPHOLIN-4-YL)-2-OXOETHOXY]BENZAMIDE
N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carboxamide

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

MLS-0067073.P001 [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: 678.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.8±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.60
ACD/KOC (pH 5.5): 841.12
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.60
ACD/KOC (pH 7.4): 841.12
Polar Surface Area: 77 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 379.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.42E-011 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):  2.515
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -14.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9839
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   3.6304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8833
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  6.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.5740 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8042
      Log Koc:  3.905 

 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 = 1.854 (BCF = 71.39)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.144E+012  hours   (2.56E+011 days)
    Half-Life from Model Lake : 6.703E+013  hours   (2.793E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       4.66e-005       1.46         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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