ChemSpider 2D Image | N-(3-{2-Oxo-2-[(2-phenoxyethyl)amino]ethoxy}phenyl)benzamide | C23H22N2O4

N-(3-{2-Oxo-2-[(2-phenoxyethyl)amino]ethoxy}phenyl)benzamide

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID1423293

More details:

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

Benzamide, N-[3-[2-oxo-2-[(2-phenoxyethyl)amino]ethoxy]phenyl]- [ACD/Index Name]
N-(3-{2-Oxo-2-[(2-phenoxyethyl)amino]ethoxy}phenyl)benzamid [German] [ACD/IUPAC Name]
N-(3-{2-Oxo-2-[(2-phenoxyethyl)amino]ethoxy}phenyl)benzamide [ACD/IUPAC Name]
N-(3-{2-Oxo-2-[(2-phénoxyéthyl)amino]éthoxy}phényl)benzamide [French] [ACD/IUPAC Name]
2-[3-(phenylcarbonylamino)phenoxy]-N-(2-phenoxyethyl)acetamide
446029-93-2 [RN]
AC1LXGKC
AGN-PC-0K9FT8
BZYULJNIEJCTPW-UHFFFAOYSA-N
HMS1542E17
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2803/0118484 [DBID]
AG-205/41005786 [DBID]
TimTec1_002921 [DBID]
ZINC02191492 [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: 570.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.8±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.87
ACD/KOC (pH 5.5): 1918.55
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.87
ACD/KOC (pH 7.4): 1918.55
Polar Surface Area: 77 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 51.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  3.802
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5020
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1557  (months      )
   Biowin4 (Primary Survey Model) :   3.8593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.2045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7653
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.14E+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 = 190.4020 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 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    :  9484
      Log Koc:  3.977 

 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 = 1.973 (BCF = 94.07)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.464E+011  hours   (3.11E+010 days)
    Half-Life from Model Lake : 8.142E+012  hours   (3.393E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000996        1.35         1000       
   Water     9.39            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.749           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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