ChemSpider 2D Image | 2-{2-[(5-Acetamido-2-methoxybenzyl)amino]-2-oxoethoxy}-N-(2,3-dimethylphenyl)benzamide | C27H29N3O5

2-{2-[(5-Acetamido-2-methoxybenzyl)amino]-2-oxoethoxy}-N-(2,3-dimethylphenyl)benzamide

  • Molecular FormulaC27H29N3O5
  • Average mass475.536 Da
  • Monoisotopic mass475.210724 Da
  • ChemSpider ID1091434

More details:

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

2-{2-[(5-Acetamido-2-methoxybenzyl)amino]-2-oxoethoxy}-N-(2,3-dimethylphenyl)benzamid [German] [ACD/IUPAC Name]
2-{2-[(5-Acetamido-2-methoxybenzyl)amino]-2-oxoethoxy}-N-(2,3-dimethylphenyl)benzamide [ACD/IUPAC Name]
2-{2-[(5-Acétamido-2-méthoxybenzyl)amino]-2-oxoéthoxy}-N-(2,3-diméthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[2-[[[5-(acetylamino)-2-methoxyphenyl]methyl]amino]-2-oxoethoxy]-N-(2,3-dimethylphenyl)- [ACD/Index Name]
2-(2-{[5-(acetylamino)-2-methoxybenzyl]amino}-2-oxoethoxy)-N-(2,3-dimethylphenyl)benzamide
N-(2,3-dimethylphenyl)-2-({[(5-acetamido-2-methoxyphenyl)methyl]carbamoyl}methoxy)benzamide
N-{[5-(acetylamino)-2-methoxyphenyl]methyl}-2-{2-[N-(2,3-dimethylphenyl)carbamoyl]phenoxy}acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 702.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 378.6±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.36
ACD/KOC (pH 5.5): 1324.16
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.37
ACD/KOC (pH 7.4): 1324.23
Polar Surface Area: 106 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 381.6±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-019  (Modified Grain method)
    Subcooled liquid VP: 1.89E-015 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):  2.029
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -19.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5248
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7197  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7951  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3498
 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):  2.52E-013 Pa (1.89E-015 mm Hg)
  Log Koa (Koawin est  ): 22.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+007 
       Octanol/air (Koa) model:  4.93E+009 
   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 = 100.8328 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 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    :  3.425E+004
      Log Koc:  4.535 

 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 = 1.738 (BCF = 54.69)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.093E+017  hours   (2.955E+016 days)
    Half-Life from Model Lake : 7.738E+018  hours   (3.224E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       4.9e-006        2.55         1000       
   Water     5.91            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 6.95e+003 hr

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